Richard Needs: Publications

  1. Coexistence of plastic and partially diffusive phases in a helium-methane compound
    Hao Gao, Cong Liu, Andreas Hermann, Richard J Needs, Chris J Pickard, Hui-Tian Wang, Dingyu Xing, and Jian Sun, Natl. Sci. Rev. 7, 1540 (2020)

  2. Stability and superconductivity of lanthanum and yttrium decahydrides
    Alice M. Shipley, Michael J. Hutcheon, Mark S. Johnson, Chris J. Pickard, and Richard J. Needs, Phys. Rev. B 101, 224511 (2020)

  3. Predicting novel superconducting hydrides using machine learning approaches
    Michael J. Hutcheon, Alice M. Shipley, and Richard J. Needs, Phys. Rev. B 101, 144505 (2020)

  4. Variational and diffusion quantum Monte Carlo calculations with the CASINO code
    R. J. Needs, M. D. Towler, N. D. Drummond, P. Lopez Rios, and J. R. Trail, J. Chem. Phys. 152, 154106 (2020)

  5. Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature
    Cong Liu, Hao Gao, Andreas Hermann, Yong Wang, Maosheng Miao, Chris J. Pickard, Richard J. Needs, Hui-Tian Wang, Dingyu Xing, and Jian Sun, Phys. Rev. X 10, 021007 (2020)

  6. Prediction of quasi-one-dimensional superconductivity in metastable two-dimensional boron
    Tong Chen, Qinyan Gu, Qun Chen, Xiaomeng Wang, Chris J. Pickard, Richard J. Needs, Dingyu Xing, and Jian Sun, Phys. Rev. B 101, 054518 (2020)

  7. First-principles high pressure structure searching, longitudinal-transverse mode coupling and absence of simple cubic phase in sulfur
    Jack Whaley-Baldwin and Richard Needs, New Journal of Physics 22, 023020 (2020)

  8. Multiple superionic states in helium-water compounds
    Cong Liu, Hao Gao, Yong Wang, Richard J. Needs, Chris J. Pickard, Jian Sun, Hui-Tian Wang and Dingyu Xing, Nature Physics 15, 1065 (2019)

  9. Electrostatic force driven helium insertion into ammonia and water crystals under pressure
    Yihong Bai, Zhen Liu, Jorge Botana, Dadong Yan, Hai-Qing Lin, Jian Sun, Chris J. Pickard, Richard J. Needs and Mao-Sheng Miao, Communications Chemistry 2, 102 (2019)

  10. Structure prediction drives materials discovery,
    Artem R. Oganov, Chris J. Pickard, Qiang Zhu, and Richard J. Needs, Nature Reviews Materials 4, 331 (2019)

  11. First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions, Joseph C. A. Prentice, Ryo Maezono, and R. J. Needs,
    Phys. Rev. B 99, 064101 (2019)

  12. Structural and vibrational properties of lithium under ambient conditions within density functional theory, Michael Hutcheon and Richard Needs,
    Phys. Rev. B 99, 014111 (2019)

  13. Prediction of pressure-induced stabilization of noble-gas-atom with alkali oxides and alkali sulfides, Hao Gao, Jian Sun, Chris J. Pickard, and Richard J. Needs,
    Phys. Rev. Materials 3, 015002 (2019)

  14. High-pressure CaF2 revisited: A new high-temperature phase and the role of phonons in the search for superionic conductivity,
    Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard, Phys. Rev. B 98, 224105 (2018)

  15. Reply to Comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity',
    Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard, Phys. Rev. B 98, 186102 (2018)

  16. Helium-Iron Compounds at Terapascal Pressures,
    Bartomeu Monserrat, Miguel Martinez-Canales, Richard J. Needs, and Chris J. Pickard, Phys. Rev. Lett. 121, 015301 (2018)

  17. Mapping uncharted territory in ice from zeolite networks to ice structures,
    Edgar A. Engel, Andrea Anelli, Michele Ceriotti, Chris J. Pickard, and Richard J. Needs, Nature Communications 120, 2173 (2018)

  18. Structure and Metallicity of Phase V of Hydrogen,
    Bartomeu Monserrat, Neil D. Drummond, Philip Dalladay-Simpson, Ross T. Howie, Pablo Lopez Rios, Eugene Gregoryanz, Chris J. Pickard, and Richard J. Needs,
    Phys. Rev. Lett. 120, 255701 (2018)

  19. Evidence from Quantum Monte Carlo Simulations of Large-Gap Superfluidity and BCS-BEC Crossover in Double Electron-Hole Layers,
    Pablo Lopez Rios, Andrea Perali, Richard J. Needs, and David Neilson,
    Phys. Rev. Lett. 120, 177701 (2018)

  20. First-principles momentum distributions and vibrationally corrected permittivities of hexagonal and cubic ice,
    Edgar A. Engel, Yuting Li, and Richard J. Needs,
    Phys. Rev. B 97, 054312 (2018)

  21. Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values,
    Pablo Lopez Rios, Bartomeu Monserrat, and Richard J. Needs,
    Phys. Rev. B 97, 054104 (2018)

  22. New tetrahedral polymorphs of the group-14 elements,
    A. Mujica, C. J. Pickard and R. J. Needs, IOP Conf. Series: Journal of Physics: Conf. Series 950, 042010 (2017)

  23. Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity,
    Feng Peng, Ying Sun, Chris J. Pickard, Richard J. Needs, Qiang Wu, and Yanming Ma,
    Phys. Rev. Lett. 119, 107001 (2017)

  24. Using forces to accelerate first-principles anharmonic vibrational calculations,
    J. C. A. Prentice and R. J. Needs, Phys. Rev. Materials 1, 023801 (2017)

  25. Shape and energy consistent pseudopotentials for correlated electron systems
    J. R. Trail and R. J. Needs, J. Chem. Phys. 146, 204107 (2017)

  26. Ground state structure of high-energy-density polymeric carbon monoxide,
    Kang Xia, Jian Sun, Chris J. Pickard, Dennis D. Klug, and Richard J. Needs, Phys. Rev. B 95, 144102 (2017)

  27. Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs,
    John Trail, Bartomeu Monserrat, Pablo Lopez Rios, Ryo Maezono, and Richard J. Needs, Phys. Rev. B 95, 121108 (2017)

  28. Energetics of H2 clusters from density functional and coupled cluster theories
    J. R. Trail, P. Lopez Rios, and R. J. Needs, Phys. Rev. B 95, 115116 (2017)

  29. High-pressure phases of group-II difluorides: Polymorphism and superionicity
    Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard, Phys. Rev. B 95, 054118 (2017)

  30. First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond
    J. C. A. Prentice, B. Monserrat, and R. J. Needs, Phys. Rev. B 95, 014108 (2017)

  31. Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets
    N. D. Drummond, J. R. Trail, and R. J. Needs, Phys. Rev. B 94, 165170 (2016)

  32. Hexagonal structure of phase III of solid hydrogen
    Bartomeu Monserrat, Richard J. Needs, Eugene Gregoryanz, and Chris J. Pickard, Phys. Rev. B 94, 134101 (2016)

  33. Carbon Nitride Frameworks and Dense Crystalline Polymorphs
    Chris J. Pickard, Ashkan Salamat, Michael J. Bojdys, Richard J. Needs, and Paul F. McMillan, Phys. Rev. B 94, 094104 (2016)

  34. Report on the sixth blind test of organic crystal structure prediction methods
    A. M. Reilly et al., Acta Cryst. 72, 439 (2016)

  35. Synthesis of Sodium Polyhydrides at High Pressures
    Viktor V. Struzhkin, DuckYoung Kim, Elissaios Stavrou, Takaki Muramatsu, Ho-kwang Mao, Chris J. Pickard, Richard J. Needs, Vitali B. Prakapenka, and Alexander F. Goncharov, Nature Communications 7, 12267 (2016)

  36. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice
    Edgar Engel, Bartomeu Monserrat, and Richard J. Needs, J. Chem. Phys. 143, 044703 (2016)

  37. Trion formation in a two-dimensional hole-doped electron gas
    G. G. Spink, P. Lopez Rios, N. D. Drummond, and R. J. Needs, Phys. Rev. B 94, 041410 (2016)

  38. Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure
    Agnes Dewaele, Nicholas Worth, Chris J. Pickard, Richard J. Needs, Sakura Pascarelli, Olivier Mathon, Mohamed Mezouar, and Tetsuo Irifune
    Nature Chemistry 8, 784 (2016)

  39. See also: Xenon chemistry under pressure. At geological pressures and temperatures, xenon can form a host of stable oxides
    R. Mark Wilson
    Physics Today 69, 8, 15 (2016)

  40. Perspective: Role of structure prediction in materials discovery and design
    Richard J. Needs and Chris. J. Pickard
    APL Materials 4, 053210 (2016)

  41. Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
    Ion Errea, Matteo Calandra, Chris J. Pickard, Joseph R. Nelson, Richard J. Needs, Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma, and Francesco Mauri
    Nature 532, 81 (2016)

  42. Pseudopotential for the two-dimensional contact interaction
    T. M. Whitehead, L. M. Schonenberg, N. Kongsuwan, Richard. J. Needs, and G. J. Conduit
    Phys. Rev. A 93, 042702 (2016)

  43. High-pressure phase stability and superconductivity of pnictogen hydrides and chemical trends for compressed hydrides
    Yuhao Fu, Du Xiangpo, Lijun Zhang, Feng Peng, Miao Zhang, Chris Pickard, Richard Needs, David Singh, Weitao Zheng, and Yanming Ma
    Chem. Mater. 28, 1746 (2016)

  44. Dissociation products and structures of solid H2S at strong compression
    Yinwei Li, Lin Wang, Hanyu Liu, Yunwei Zhang, Jian Hao, Chris J. Pickard, Joseph R. Nelson, Richard J. Needs, Wentao Li, Yanwei Huang, Ion Errea, Matteo Calandra, Francesco Mauri, and Yanming Ma, Phys. Rev. B 93, 020103 (2016)

  45. Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice
    Edgar A. Engel, Bartomeu Monserrat, and Richard J. Needs
    J. Chem. Phys. 143, 244708 (2015)

  46. Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling
    Bartomeu Monserrat, Edgar A. Engel, and Richard J. Needs
    Phys. Rev. B 92, 140302 (2015)

  47. Computational searches for iron oxides at high pressures
    Gihan L. Weerasinghe, Chris J. Pickard, and R. J. Needs,
    Journal of Physics: Condensed Matter 27, 45 (2015)

  48. Pseudopotential for the electron-electron interaction
    Jonathan H. Lloyd-Williams, R. J. Needs, and G. J. Conduit,
    Phys. Rev. B 92, 075106 (2015)

  49. Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
    N. D. Drummond, Bartomeu Monserrat, Jonathan H. Lloyd-Williams, Chris. J. Pickard, P. Lopez Rios, and Richard J. Needs,
    Nature Communications 6, 7794 (2015)

  50. Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice
    Edgar A. Engel, Bartomeu Monserrat, and Richard J. Needs,
    Phys. Rev. X 5, 021033 (2015)

  51. Low-energy tetrahedral polymorphs of carbon, silicon, and germanium
    Andres Mujica, Chris J. Pickard, and Richard J. Needs,
    Phys. Rev. B 91, 214104 (2015)

  52. High-pressure hydrogen sulfide from first principles: a strongly-anharmonic phonon-mediated superconductor
    Ion Errea, Matteo Calandra, Chris J. Pickard, Joseph Nelson, Richard J. Needs,
    Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma, and Francesco Mauri
    Phys. Rev. Lett. 114, 15704 (2015)

  53. Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures
    Matthew J. Lyle, Chris J. Pickard, and Richard J. Needs
    Proc. Natl. Acad. Sci. USA 112, 6898 (2015)

  54. Metallic Icosahedron Phase of Sodium at Terapascal Pressures
    Yinwei Li, Yanchao Wang, Chris J. Pickard, Richard J. Needs, Yi Wang, and Yanming Ma
    Phys. Rev. Lett. 114, 5501 (2015)

  55. Calcium peroxide from ambient to high pressures
    Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard
    Phys. Chem. Chem. Phys. 17, 6889 (2015)

  56. Structures and stability of calcium and magnesium carbonates at mantle pressures
    Chris J. Pickard and Richard J. Needs
    Phys. Rev. B 91, 104101 (2015)

  57. Correlated electron pseudopotentials for 3d-transition metals
    John Trail and Richard J. Needs
    J. Chem. Phys. B 142, 064110 (2015)

  58. Extracting semiconductor band gap zero-point corrections from experimental data
    Bartomeu Monserrat, G. J. Conduit, and R. J. Needs
    Phys. Rev. B 90, 042501 (2014)

  59. Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple
    Bartomeu Monserrat, Richard J. Needs, and Chris J. Pickard
    J. Chem. Phys. 141, 134113 (2014)

  60. Exact and approximate Kohn-Sham potentials in ensemble density-functional theory
    Zeng-hui Yang, John R. Trail, Aurora Pribram-Jones, Kieron Burke, Richard J. Needs, and Carsten A. Ullrich
    Phys. Rev. A 90, 042501 (2014)

  61. High-fidelity pseudopotentials for the contact interaction
    P. O. Bugnion, P. Lopez Rios, R. J. Needs, and G. J. Conduit
    Phys. Rev. A 90, 033626 (2014)

  62. Piling up the pressure
    Chris J. Pickard and Richard J. Needs
    Nature News and Views 511, 294 (2014)

  63. Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study
    Bartomeu Monserrat and R. J. Needs
    Phys. Rev. B 89, 214304 (2014)

  64. Experimental and theoretical evidence for an ionic crystal of ammonia at high pressure
    S. Ninet, F. Datchi, P. Dumas, M. Mezouar, G. Garbarino, A. Mafety, C. J. Pickard, R. J. Needs, and A. M. Saitta
    Phys. Rev. B 89, 174103 (2014)

  65. Excitations and benchmark ensemble density functional theory for two electrons
    Aurora Pribram-Jones, Zeng-hui Yang, John R. Trail, Kieron Burke, Richard J. Needs, and Carsten A. Ullrich
    J. Chem. Phys. 140, 18A541 (2014)

  66. Comparison of Smooth Hartree-Fock Pseudopotentials
    J. R. Trail and R. J. Needs
    J. Chem. Theory Comput. 10, 2049 (2014)

  67. Dissociation of high-pressure solid molecular hydrogen: a quantum Monte Carlo and anharmonic vibrational study
    Sam Azadi, Bartomeu Monserrat, W. M. C. Foulkes, and R. J. Needs
    Phys. Rev. Lett. 112, 165501 (2014)

  68. Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)
    Yurika Yamada, Yukiumi Kita, Masanori Tachikawa, Mike D. Towler, and Richard J. Needs
    Eur. Phys. J. D 68, 63 (2014)

  69. Compression algorithm for multi-determinant wave functions
    Gihan L. Weerasinghe, Pablo Lopez Rios, and Richard J. Needs
    Phys. Rev. E 89, 023304 (2014)

  70. Electron-Phonon Coupling and the Metalization of Solid Helium at Terapascal Pressures
    Bartomeu Monserrat, N. D. Drummond, Chris J. Pickard, and R. J. Needs
    Phys. Rev. Lett. 112, 055504 (2014)

  71. Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires
    Alston J. Misquitta, Ryo Maezono, Neil D. Drummond, Anthony J. Stone, and Richard J. Needs
    Phys. Rev. B 89, 045140 (2014)

  72. Quantum Monte Carlo studies of 13-atom simple metallic clusters
    C.R. Hsing, P. Lopez Rios, R.J. Needs, and C.M. Wei
    Phys. Rev. B 88, 165412 (2013)

  73. Stable all-nitrogen metallic salt at terapascal pressures
    Jian Sun, Miguel Martinez-Canales, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs
    Phys. Rev. Lett. 111, 175502 (2013)

  74. Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
    G.G. Spink, R.J. Needs and N.D. Drummond
    Phys. Rev. B 88, 085121 (2013)

  75. Quantum Monte Carlo calculation of the Fermi liquid parameters of the two-dimensional homogeneous electron gas
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 88, 035133 (2013)

  76. Quantum simulation of low-temperature metallic liquid hydrogen
    Ji Chen, Xin-Zheng Li, Qianfan Zhang, Matthew I. J. Probert, Chris J. Pickard, Richard J. Needs, Angelos Michaelides, and Enge Wang
    Nature Communications 4, 2064 (2013)

  77. Pseudopotentials for correlated electron systems
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 139, 014101 (2013)

  78. Decomposition and terapascal phases of water ice
    C.J. Pickard, M. Martinez-Canales, and R.J. Needs
    Phys. Rev. Lett. 110, 245701 (2013)

  79. Excitons and biexcitons in symmetric electron-hole bilayers
    Ryo Maezono, Pablo Lopez Rios, Tetsuo Ogawa, and R.J. Needs
    Phys. Rev. Lett. 110, 216407 (2013)

  80. Lithiation of silicon anodes via lithium Zintl-defect complexes
    A.J. Morris, R.J. Needs, E. Salager, C.P. Grey, and C.J. Pickard
    Phys. Rev. B 87, 174108 (2013)

  81. Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
    Bartomeu Monserrat, N.D. Drummond, and R.J. Needs
    Phys. Rev. B 87, 144302 (2013)

  82. Diffusion quantum Monte Carlo calculation of the quasiparticle effective mass of the two-dimensional homogeneous electron gas
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 87, 045131 (2013)

  83. Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
    Xin-Zheng Li, Brent Walker, Matthew I. J. Probert, Chris J. Pickard, Richard J. Needs, and Angelos Michaelides
    J. Phys.: Condensed Matter 25, 085402 (2013)

  84. Framework for constructing generic Jastrow correlation factors
    P. Lopez Rios, P. Seth, N.D. Drummond, and R.J. Needs
    Phys. Rev. E 86, 036703 (2012)

  85. High-pressure ionic and molecular phases of ammonia within density functional theory
    G.I.G. Griffiths, R.J. Needs, and C.J. Pickard
    Phys. Rev. B 86, 144102 (2012)

  86. Phase stability and superconductivity of strontium under pressure
    D.Y. Kim, P. Srepusharawoot, C.J. Pickard, R.J. Needs, T. Bovornratanaraks, R. Ahuja, and U. Pinsook
    Appl. Phys. Lett. 101, 052604 (2012)

  87. High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory
    G.I.G. Griffiths, A.J. Misquitta, A.D. Fortes, C.J. Pickard, and R.J. Needs
    J. Chem. Phys. 137, 064506 (2012)

  88. Density functional theory study of phase IV of solid hydrogen
    C.J. Pickard, M. Martinez-Canales, and R.J. Needs
    Phys. Rev. B 85, 214114 (2012)

  89. Crystal Structure of Ammonia Dihydrate II
    G.I.G. Griffiths, A.D. Fortes, C.J. Pickard, and R.J. Needs
    J. Chem. Phys. 136, 174512 (2012)

  90. Thermodynamically stable phases of carbon at multiterapascal pressures
    M. Martinez-Canales, C.J. Pickard, and R.J. Needs
    Phys. Rev. Lett. 108, 045704 (2012)

  91. Persistence and eventual demise of oxygen molecules at terapascal pressures
    J. Sun, M. Martinez-Canales, D.D. Klug, C.J. Pickard, and R.J. Needs
    Phys. Rev. Lett. 108, 045503 (2012)

  92. Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction
    A.J. Morris, C.P. Grey, R.J. Needs, and C.J. Pickard
    Phys. Rev. B 84, 224106 (2011)

  93. Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
    D.A. Bardwell, C.S. Adjiman, Y.A. Arnautova, E. Bartashevich, S.X.M. Boerrigter, D.E. Braun, A.J. Cruz-Cabeza, G.M. Day, R.G. Della Valle, G. R. Desiraju, B.P. van Eijck, J.C. Facelli, M.B. Ferraro, D. Grillo, M. Habgood, D.W.M. Hofmann, F. Hofmann, K.V. Jovan Jose, P.G. Karamertzanis, A.V. Kazantsev, J. Kendrick, L.N. Kuleshova, F.J.J. Leusen, A.V. Maleev, A.J. Misquitta, S. Mohamed, R.J. Needs, M.A. Neumann, D. Nikylov, A.M. Orendt, R. Pal, C.C. Pantelides, C.J. Pickard, L.S. Price, S.L. Price, H.A. Scheraga, J. van de Streek, T.S. Thakur, S. Tiwari, E. Venuti, and I.K. Zhitkov
    Acta Crystallographica B 67, 535 (2011)

  94. Computational searches for iron carbide in the Earth's inner core
    G.L. Weerasinghe, R.J. Needs, and C.J. Pickard
    Phys. Rev. B 84, 174110 (2011)

  95. Quantum Monte Carlo study of a positron in an electron gas
    N.D. Drummond, P. Lopez Rios, R.J. Needs, and C.J. Pickard
    Phys. Rev. Lett. 107, 207402 (2011)

  96. Theoretical investigation of xenon-hydrogen solids under pressure using ab-initio DFT and GW calculations
    T. Kaewmaraya, D.Y. Kim, S. Lebegue, C.J. Pickard, R.J. Needs, and R. Ahuja
    Phys. Rev. B 84, 092101 (2011)

  97. Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen
    D.Y. Kim, R.H. Scheicher, C.J. Pickard, R.J. Needs, and R. Ahuja
    Phys. Rev. Lett. 107, 117002 (2011)

  98. Predicted pressure-induced s-band ferromagnetism in alkali metals
    C.J. Pickard and R.J. Needs
    Phys. Rev. Lett. 107, 087201 (2011)

  99. Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides
    Y. Kita, R. Maezono, M. Tachikawa, M.D. Towler, and R.J. Needs
    J. Chem. Phys. 135, 054108 (2011)

  100. Quantum Monte Carlo calculation of the zero-temperature phase diagram of the two-component fermionic hard-core gas in two dimensions
    N.D. Drummond, N.R. Cooper, R.J. Needs, and G.V. Shlyapnikov
    Phys. Rev. B 83, 195429 (2011)

  101. Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure
    J. Sun, D.D. Klug, C.J. Pickard, and R.J. Needs
    Phys. Rev. Lett. 106, 145502 (2011)

  102. Theoretical study of pressure-driven phase transitions in HgSe and HgTe
    S. Radescu, A. Mujica, J. Lopez-Solano, and R.J. Needs
    Phys. Rev. B 83, 094107 (2011)

  103. Quantum Monte Carlo study of the first-row atoms and ions
    P. Seth, P. Lopez Rios, and R.J. Needs
    J. Chem. Phys. 134, 084105 (2011)

  104. Ab initio Random Structure Searching
    C.J. Pickard and R.J. Needs
    J. Phys.: Condensed Matter 23, 053201 (2011)

  105. Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo
    R. Maezono, N.D. Drummond, A. Ma, and R.J. Needs
    Phys. Rev. B 82, 184108 (2010)

  106. Doping-driven magnetic instabilities and quantum criticality of NbFe2
    D.A. Tompsett, R.J. Needs, F.M. Grosche, and G.G. Lonzarich
    Phys. Rev. B 82, 155137 (2010)

  107. A variational Monte Carlo study of positronic compounds using inhomogeneous backflow transformations
    Y. Kita, M. Tachikawa, N.D. Drummond, and R.J. Needs
    Chem. Lett. 39, 1136 (2010)

  108. Aluminium at terapascal pressures
    C.J. Pickard and R.J. Needs
    Nature Materials 9, 624 (2010)

  109. First-principles method for impurities in quantum fluids: Positron in an electron gas
    N.D. Drummond, P. Lopez Rios, C.J. Pickard and R.J. Needs
    Phys. Rev. B 82, 035107 (2010)

  110. Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica
    K.P. Driver, R.E. Cohen, Z. Wu, B. Militzer, P. Lopez Rios, M.D. Towler, R.J. Needs and J.W. Wilkins
    Proc. Natl. Acad. Sci. USA 107, 9519 (2010)

  111. Fundamental high-pressure scale from all-electron quantum Monte Carlo calculations
    K.P. Esler, R.E. Cohen, B. Militzer, J. Kim, R.J. Needs and M.D. Towler
    Phys. Rev. Lett. 104, 185702 (2010)

  112. Ultracold atoms at unitarity within quantum Monte Carlo
    A.J. Morris, P. Lopez Rios and R.J. Needs
    Phys. Rev. A 81, 033619 (2010)

  113. Methods for calculating forces within quantum Monte Carlo
    A. Badinski, P.D. Haynes, J.R. Trail, and R.J. Needs
    J. Phys.: Condensed Matter 22, 074202 (2010)

  114. Benchmark ab initio quantum Monte Carlo calculations on small molecules using Slater and Gaussian basis sets
    N. Nemec, M.D. Towler and R.J. Needs
    J. Chem. Phys. 132, 034111 (2010)

  115. Hypothetical low-energy chiral framework structure of group 14 elements
    C.J. Pickard and R.J. Needs
    Phys. Rev. B 81, 014106 (2010)

  116. Continuum variational and diffusion quantum Monte Carlo calculations
    R.J. Needs, M.D. Towler, N.D. Drummond and P. Lopez Rios
    J. Phys.: Condensed Matter 22, 023201 (2010)

  117. Quantum Monte Carlo Calculation of the Energy Band and Quasiparticle Effective Mass of the Two-Dimensional Fermi Fluid
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 80, 245104 (2009)

  118. Post-cotunnite phase of TeO2 obtained from first-principles density-functional theory methods with random-structure searching
    G.I.G. Griffiths, R.J. Needs, and C.J. Pickard
    Phys. Rev. B 80, 184115 (2009)

  119. Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches
    A.J. Morris, C.J. Pickard, and R.J. Needs
    Phys. Rev. B 80, 144112 (2009)

  120. Soft-phonon instability in zincblende HgSe and HgTe under moderate pressure: Ab initio pseudopotential calculations
    S. Radescu, A. Mujica, and R.J. Needs
    Phys. Rev. B 80, 144110 (2009)

  121. Stable phases of iron at terapascal pressures
    C.J. Pickard, and R.J. Needs
    J. Phys.: Condensed Matter 21, 452205 (2009)

  122. Equation of state and phase transition of deuterated ammonia monohydrate (ND3·D2O) measured by high-resolution neutron powder diffraction up to 500 MPa
    A.D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C.J. Pickard, and R.J. Needs
    J. Chem. Phys. 131, 154503 (2009)

  123. Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule
    Y. Kita, R. Maezono, M. Tachikawa, M. Towler, and R.J. Needs
    J. Chem. Phys. 131, 134310 (2009)

  124. Crystal structure of ammonia monohydrate phase II
    A.D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C.J. Pickard, and R.J. Needs
    J. Am. Chem. Soc. 131, 13508 (2009)

  125. Quantum Monte Carlo studies of covalent and metallic clusters: Accuracy of density functional approximations
    C.R. Hsing, C.M. Wei, N.D. Drummond, and R.J. Needs
    Phys. Rev. B 79, 245401 (2009)

  126. Dense low-coordination phases of lithium
    C.J. Pickard and R.J. Needs
    Phys. Rev. Lett. 102, 146401 (2009)

  127. High-Pressure Phases of Nitrogen
    C.J. Pickard and R.J. Needs
    Phys. Rev. Lett. 102, 125702 (2009)

  128. Phase Diagram of the Low-Density Two-Dimensional Homogeneous Electron Gas
    N.D. Drummond and R.J. Needs
    Phys. Rev. Lett. 102, 126402 (2009)

  129. Exciton-exciton interaction and biexciton formation in bilayer systems
    R.M. Lee, N.D. Drummond, and R.J. Needs
    Phys. Rev. B 79, 125308 (2009)

  130. Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 79, 085414 (2009)

  131. Structures at high pressure from random searching
    C.J. Pickard and R.J. Needs
    Physica Status Solidi (b) 246, 536 (2009)

  132. Energy derivatives in quantum Monte Carlo involving the zero-variance property
    A. Badinski, J.R. Trail, and R.J. Needs
    J. Chem. Phys. 129, 224101 (2008)

  133. Hydrogen/silicon complexes in silicon from computational searches
    A.J. Morris, C.J. Pickard, and R.J. Needs
    Phys. Rev. B 78, 184102 (2008)

  134. Highly compressed ammonia forms an ionic crystal
    C.J. Pickard and R.J. Needs
    Nature Materials 7, 775 (2008)

  135. Finite-size errors in continuum quantum Monte Carlo calculations
    N.D. Drummond, R.J. Needs, A. Sorouri, and W.M.C. Foulkes
    Phys. Rev. B 78, 125106 (2008)

  136. Quantum Monte Carlo study of porphyrin transition metal complexes
    Jun Koseki, Ryo Maezono, Masanori Tachikawa, M.D. Towler, and R.J. Needs
    J. Chem. Phys. 129, 085103 (2008)

  137. Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
    A. Badinski and R.J. Needs
    Phys. Rev. B 78, 035134 (2008)

  138. Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 128, 204103 (2008)

  139. Nodal Pulay Terms for Accurate Diffusion Quantum Monte Carlo Forces
    A. Badinski, P.D. Haynes, and R.J. Needs
    Phys. Rev. B 77, 085111 (2008)

  140. When is H2O not water?
    C.J. Pickard and R.J. Needs
    J. Chem. Phys. 127, 244503 (2007)

  141. Metallization of aluminum hydride at high pressures: A first-principles study
    C.J. Pickard and R.J. Needs
    Phys. Rev. B 76, 144114 (2007)

  142. van der Waals Interactions between Thin Metallic Wires and Layers
    N.D. Drummond and R.J. Needs
    Phys. Rev. Lett. 99, 166401 (2007)

  143. Dissociation energy of the water dimer from Quantum Monte Carlo calculations
    I.G. Gurtubay and R.J. Needs
    J. Chem. Phys. 127, 124306 (2007)

  144. Accurate forces in Quantum Monte Carlo calculations with nonlocal pseudopotentials
    A. Badinski and R.J. Needs
    Phys. Rev. E 76, 036707 (2007)

  145. Energies of the first row atoms from quantum Monte Carlo
    M.D. Brown, J.R. Trail, P. Lopez Rios, and R.J. Needs
    J. Chem. Phys. 126, 064301 (2007)

  146. Structure of phase III of solid hydrogen
    C.J. Pickard and R.J. Needs
    Nature Physics 3, 473 (2007)

  147. Fragmentation method combined with Quantum Monte Carlo calculations
    Ryo Maezono, Hirofumi Watanabe, Shigenori Tanaka, M.D. Towler, and R.J. Needs
    Journal of the Physical Society of Japan 76, 064301 (2007)

  148. Graphite intercalation compounds under pressure
    Gabor Csanyi, Chris J. Pickard, B.D. Simons, and R.J. Needs
    Phys. Rev. B 75, 085432 (2007)

  149. Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations
    Ryo Maezono, A. Ma, M.D. Towler, and R.J. Needs
    Phys. Rev. Lett. 98, 025701 (2007)

  150. DMC Study of the Optoelectronic Properties of Diamondoids
    N. Drummond, A. Williamson, R.J. Needs, and G. Galli
    Mater. Res. Soc. Symp. Proc. 958, 0958-L09-04 (2007)

  151. Inhomogeneous backflow transformations in Quantum Monte Carlo
    P. Lopez Rios, A. Ma, N.D. Drummond, M.D. Towler, and R.J. Needs
    Phys. Rev. E 74, 066701 (2006)

  152. Quantum Monte Carlo calculations of the dissociation energy of the water dimer
    N.A. Benedek, I.K. Snook, M.D. Towler, and R.J. Needs
    J. Chem. Phys. 125, 104302 (2006)

  153. High-pressure phases of silane
    C.J. Pickard and R.J. Needs
    Phys. Rev. Lett. 97, 045504 (2006)

  154. Quantum Monte Carlo study of the Ne atom and the Ne+ ion
    N.D. Drummond, P. Lopez Rios, A. Ma, J.R. Trail, G. Spink, M.D. Towler, and R.J. Needs
    J. Chem. Phys. 124, 224104 (2006)

  155. Quantum Monte Carlo, Density-Functional Theory, and Pair-Potential Studies of Solid Neon
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 73, 024107 (2006)

  156. Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers
    I.G. Gurtubay, N.D. Drummond, M.D. Towler, and R.J. Needs
    J. Chem. Phys. 124, 024318 (2006)

  157. Quantum Monte Carlo Techniques and Defects in Semiconductors
    R.J. Needs
    in "Theory of Defects in Semiconductors" (Springer Verlag, Berlin, Heidelberg) Eds. D.A. Drabold and S.K. Estreicher, Topics Appl. Physics 104, 141 (2006)

  158. Variance-minimization scheme for optimizing Jastrow factors
    N.D. Drummond and R.J. Needs
    Phys. Rev. B 72, 085124 (2005)

  159. Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
    D. Alfè, M. Alfredsson, J. Brodholt, M.J. Gillan, M.D. Towler, and R.J. Needs
    Phys. Rev. B 72, 014114 (2005)

  160. All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
    A. Ma, N.D. Drummond, M.D. Towler, and R.J. Needs
    Phys. Rev. E 71, 066704 (2005)

  161. Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study
    N.D. Drummond, A.J. Williamson, R.J. Needs, and G. Galli
    Phys. Rev. Lett. 95, 096801 (2005)

  162. Scheme for adding electron-nucleus cusps to Gaussian orbitals
    A. Ma, M.D. Towler, N.D. Drummond, and R.J. Needs
    J. Chem. Phys. 122, 224322 (2005)

  163. Smooth Relativistic Hartree-Fock Pseudopotentials for H to Ba and Lu to Hg
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 122, 174109 (2005)

  164. Norm-Conserving Hartree-Fock Pseudopotentials and their Asymptotic Behaviour
    J.R. Trail and R.J. Needs
    J. Chem. Phys. 122, 014112 (2005)

  165. Exciton and biexciton energies in bilayer systems
    M.Y.J. Tan, N.D. Drummond and R.J. Needs
    Phys. Rev. B 71, 033303 (2005)

  166. Jastrow correlation factor for atoms, molecules, and solids
    N.D. Drummond, M.D. Towler, and R.J. Needs
    Phys. Rev. B 70, 235119 (2004)

  167. Diamond and beta-tin structures of Si studied with quantum Monte Carlo calculations
    D. Alfè, M.J. Gillan, M.D. Towler, and R.J. Needs
    Phys. Rev. B 70, 214102 (2004)

  168. Interpretation of Hund's multiplicity rule for the carbon atom
    Kenta Hongo, Ryo Maezono, Yoshiyuki Kawazoe, Hiroshi Yasuhara, M.D. Towler, and R.J. Needs
    J. Chem. Phys. 121, 7144 (2004)

  169. Structural relaxations in electronically excited poly(para-phenylene)
    Emilio Artacho, M. Rohlfing, M. Cote, P.D. Haynes, R.J. Needs, and C. Molteni
    Phys. Rev. Lett. 93, 116401 (2004)

  170. Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
    N.D. Drummond, Z. Radnai, J.R. Trail, M.D. Towler, and R.J. Needs
    Phys. Rev. B 69, 085116 (2004)

  171. Spectral Moments in the Homogeneous Electron Gas
    M. Vogt, R. Zimmermann, and R.J. Needs
    Phys. Rev. B 69, 045113 (2004)

  172. Free energy calculations of intrinsic point defects in silicon
    Omar Al-Mushadani and R.J. Needs
    Phys. Rev. B 68, 235205 (2003)

  173. Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond
    R.Q. Hood, P.R.C. Kent, R.J. Needs, and P.R. Briddon
    Phys. Rev. Lett. 91, 076403 (2003)

  174. Stability and aromaticity of BiNi rings and fullerenes
    Jon M. Matxain, Jesus M. Ugalde, M.D. Towler, and R.J. Needs
    J. Phys. Chem. A 107, 10004 (2003)

  175. Quantum Monte Carlo investigations of density functional theory of the strongly inhomogeneous electron gas
    M. Nekovee, W.M.C. Foulkes, and R.J. Needs
    Phys. Rev. B 68, 235108 (2003)

  176. Quantum Monte Carlo study of sodium
    Ryo Maezono, M.D. Towler, Y. Lee, R.J. Needs
    Phys. Rev. B 68, 165103 (2003)

  177. Unrestricted Hartree-Fock Theory of Wigner Crystals
    J.R. Trail, M.D. Towler, and R.J. Needs
    Phys. Rev. B 68, 045107 (2003)

  178. High pressure phases of group IVa, IIIa-Va, and IIb-VIa compounds
    A. Mujica, A. Rubio, A. Munoz, and R.J. Needs
    Rev. Mod. Phys. 75, 863 (2003)

  179. Core-Polarization Potentials for Si and Ti
    Y. Lee and R.J. Needs
    Phys. Rev. B 67, 035121 (2003)

  180. Quantum Monte Carlo Studies of Density Functional Theory
    M. Nekovee, W.M.C. Foulkes, and R.J. Needs
    Mathematics and Computers in Simulation 62, 463 (2003)

  181. The diffusion quantum Monte Carlo method: designing trial wave functions for NiO
    R.J. Needs and M.D. Towler
    Int. J. Mod. Phys. B 17, 5425 (2003)

  182. Quantum Monte Carlo Calculations of the Pair Correlation Functions of Jellium
    W.K. Leung and R.J. Needs
    in "Computational Methods in Engineering and Science",
    Proceedings of the Ninth International Conference on Enhancement and Promotion of Computational Methods in Engineering and Science,
    Macao 2003, Eds. V.P. Iu, L. N. Lamas, Y.-P. Li, and K.M. Mok, p. 829-832 (Swets and Zeitlinger, Lisse) 2003

  183. Quantum Monte Carlo Study of the Relativistic Spin-Polarized Jellium
    W.K. Leung and R.J. Needs
    in "Computational Methods in Engineering and Science",
    Proceedings of the Ninth International Conference on Enhancement and Promotion of Computational Methods in Engineering and Science,
    Macao 2003, Eds. V.P. Iu, L.N. Lamas, Y.-P. Li, and K.M. Mok, p. 833-838 (Swets and Zeitlinger, Lisse) 2003

  184. The CASINO program: quantum Monte Carlo in molecular quantum chemistry and condensed matter physics
    M.D. Towler and R.J. Needs
    Quantum Monte Carlo: Recent Advances and Common Problems in Condensed Matter and Field Theory (ETS, Pisa), p. 129 (2002)

  185. Quantum Monte Carlo Calculations for Excited Electronic States
    R.J. Needs, A.R. Porter, and M.D. Towler
    Recent advances in quantum Monte Carlo Methods, Part II,
    Eds. W.A. Lester, Jr., S.M. Rothstein, and S. Tanaka, p. 143 (World Scientific, Singapore) 2002

  186. High-pressure behaviour of Si and Ge: A theoretical study
    A. Mujica, S. Radescu, A. Munoz, and R.J. Needs
    High Pressure Research 22, 455 (2002)

  187. Theoretical description of high-pressure phases of semiconductors
    R.J. Needs and A. Mujica
    High Pressure Research 22, 421 (2002)

  188. Electronic structure of p-type conducting transparent oxides
    J. Robertson, P.W. Peacock, M.D. Towler, and R.J. Needs
    Thin Solid Films 411, 96 (2002)

  189. Quantum Monte Carlo Calculations for Ground and Excited States
    R.J. Needs, P.R.C. Kent, A.R. Porter, M.D. Towler, and G. Rajagopal
    Int. J. Quant. Chem. 86, 218 (2002)

  190. Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas
    M. Nekovee, W.M.C. Foulkes, and R.J. Needs
    Phys. Rev. Lett. 87, 036401 (2001)

  191. Excitons in Small Hydrogenated Si Clusters
    A.R. Porter, M.D. Towler, and R.J. Needs
    Phys. Rev. B 64, 035320 (2001)

  192. Excitons in T-shaped quantum wires
    M.H. Szymanska, P.B. Littlewood, and R.J. Needs
    Phys. Rev. B 63, 205317 (2001)

  193. Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane
    A.R. Porter, O.K. Al-Mushadani, M.D. Towler, and R.J. Needs
    J. Chem. Phys. 114, 7795 (2001)

  194. Inhomogeneous Random Phase Approximation and Many-Electron Trial Wave Functions
    R. Gaudoin, M. Nekovee, W.M.C. Foulkes, R.J. Needs, and G. Rajagopal
    Phys. Rev. B 63, 115115 (2001)

  195. High-pressure phases of germanium
    A. Mujica, S. Radescu, A. Munoz, and R.J. Needs
    J. Phys.: Condensed Matter 13, 35 (2001)

  196. Quantum Monte Carlo simulations of Solids
    W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal
    Rev. Mod. Phys. 73, 33 (2001)

  197. Comparative study of novel structures in silicon and germanium
    A. Mujica, S. Radescu, A. Munoz, and R.J. Needs
    Physica Status Solidi (b) 223, 379 (2001)

  198. Carbon clusters near the crossover to fullerene stability
    P.R.C. Kent, M.D. Towler, R.J. Needs, and G. Rajagopal
    Phys. Rev. B 62, 15394 (2000)

  199. Pseudopotentials for Correlated-Electron Calculations
    Y. Lee, P.R.C. Kent, M.D. Towler, R.J. Needs, and G. Rajagopal
    Phys. Rev. B 62, 13347 (2000)

  200. Minimum principles and level splitting in quantum Monte Carlo excitation energies: application to diamond
    M.D. Towler, Randolph Q. Hood, and R.J. Needs
    Phys. Rev. B 62, 2330 (2000)

  201. Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]
    K.C. Huang, R.J. Needs, and G. Rajagopal
    J. Chem. Phys. 112, 4419 (2000)

  202. First-principles calculations of self-interstitial defect structures and diffusion paths in silicon
    R.J. Needs
    J. Phys.: Condensed Matter 11, 10437 (1999)

  203. Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters
    A.R. Porter, M.D. Towler, and R.J. Needs
    Phys. Rev. B 60, 13534 (1999)

  204. Calculations of Silicon Self-Interstitial Defects
    W.-K. Leung, R.J. Needs, G. Rajagopal, S. Itoh, and S. Ihara
    Phys. Rev. Lett. 83, 2351 (1999)

  205. Symmetry Constraints and Diffusion Quantum Monte Carlo Calculations of Excited-State Energies
    W.M.C. Foulkes, R.Q. Hood, and R.J. Needs
    Phys. Rev. B 60, 4558 (1999)

  206. Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions
    P.R.C. Kent, R.J. Needs, and G. Rajagopal
    Phys. Rev. B 59, 12344 (1999)

  207. Finite size errors in quantum many-body simulations of extended systems
    P.R.C. Kent, R.Q. Hood, A.J. Williamson, R.J. Needs, W.M.C. Foulkes, and G. Rajagopal
    Phys. Rev. B 59, 1917 (1999)

  208. AlX (X = As, P, Sb) compounds under pressure
    A. Mujica, P. Rodriguez-Hernandez, S. Radescu, R.J. Needs, and A. Munoz
    Physica Status Solidi (b) 211, 39 (1999)

  209. High-pressure cinnabar-like phases in III-V compounds
    A. Mujica, A. Munoz, S. Radescu, and R.J. Needs
    Physica Status Solidi (b) 211, 345 (1999)

  210. A quantum Monte Carlo approach to the adiabatic connection method
    M. Nekovee, W.M.C. Foulkes, A.J. Williamson, G Rajagopal, and R.J. Needs
    Advances in Quantum Chemistry 33, 189 (1999)

  211. Dynamic image potential at an Al(111) surface
    I.D. White, R.W. Godby, M.M. Rieger, and R.J. Needs
    Phys. Rev. Lett. 80, 4265 (1998)

  212. Diffusion quantum Monte Carlo calculations of the excited states of silicon
    A.J. Williamson, R.Q. Hood, R.J. Needs, and G. Rajagopal
    Phys. Rev. B 57, 12140 (1998)

  213. Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
    P.R.C. Kent, R.Q. Hood, M.D. Towler, R.J. Needs, and G. Rajagopal
    Phys. Rev. B 57, 15293 (1998)

  214. Theoretical study of the cinnabar phases in GaAs and GaP
    A. Mujica, A. Munoz and R.J. Needs
    Phys. Rev. B 57, 1344 (1998)

  215. Exchange and correlation in silicon
    R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal, and R.J. Needs
    Phys. Rev. B 57, 8972 (1998)

  216. Quantum Monte Carlo Simulations of Real Solids
    W.M.C. Foulkes, M. Nekovee, R.L. Gaudoin, M.L. Stedman, R.J. Needs, R.Q. Hood,
    G. Rajagopal, M.D. Towler, P.R.C. Kent, Y. Lee, W.-K. Leung, A.R. Porter, and S.J. Breuer,
    "High Performance Computing", edited by R.J. Allan, M.F. Guest, A.D. Simpson, D.S. Henty,
    and D.A. Nicole (Plenum) 1998

  217. Theoretical study of the high pressure phase stability of GaP, InP, and InAs
    A. Mujica and R.J. Needs
    Phys. Rev. B 55, 9659 (1997)

  218. First-principles calculations of the adsorbate-induced surface stress of K/Al(111) (r3xr3)R30
    R.J. Needs and G. Rajagopal
    Surf. Sci. 372, 179 (1997)

  219. Quantum Monte Carlo investigation of exchange and correlation in Silicon
    R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal, R.J. Needs, and W.M.C. Foulkes
    Phys. Rev. Lett. 78, 3350 (1997)

  220. Elimination of Coulomb finite size effects in quantum many-body simulations
    A.J. Williamson, G. Rajagopal, R.J. Needs, L.M. Fraser, W.M.C. Foulkes, Y. Wang, and M.-Y. Chou
    Phys. Rev. B 55 (Rapid Communications), 4851 (1997)

  221. Finite size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems
    with periodic boundary conditions
    L.M. Fraser, W.M.C. Foulkes, G. Rajagopal, R.J. Needs, S.D. Kenny, and A.J. Williamson
    Phys. Rev. B 53, 1814 (1996)

  222. The Cmcm structure and the high pressure phase stability of III-V and II-VI compounds
    A. Mujica, A. Munoz, and R.J. Needs
    Proceedings of the 23rd International Conference on the Physics of Semiconductors, Berlin (1996)

  223. The Cmcm structure as a stable phase of binary compounds: application to GaAs-II
    A. Mujica and R.J. Needs
    J. Phys.:Condensed Matter 8, L237 (1996)

  224. High pressure phase stability in III-V and II-VI binary compounds and the Cmcm phase: a theoretical study
    A. Mujica, R.J. Needs, and A. Munoz
    Physica Status Solidi (B) 198, 461 (1996)

  225. Comparison of the calculated and observed Fermi surfaces of Sr2RuO4
    G.J. McMullan, M.P. Ray, and R.J. Needs
    Physica B 223 and 224, 529 (1996)

  226. Quantum Monte Carlo studies of electronic systems
    R.J. Needs, G. Rajagopal, A.J. Williamson, L.M. Fraser, S.D. Kenny, W.M.C. Foulkes, A.J. James, and P. Maccallum
    Journal of Korean Physical Society 29, No.SS, 116 (1996)

  227. Quantum Monte Carlo calculations of the energy of the relativistic homogeneous electron gas
    S.D. Kenny, G. Rajagopal, R.J. Needs, W.-K. Leung, M.J. Godfrey, A.J. Williamson, and W.M.C. Foulkes
    Phys. Rev. Lett. 77, 1099 (1996)

  228. Optimized wavefunctions for quantum Monte Carlo studies of atoms and solids
    A.J. Williamson, S.D. Kenny, G. Rajagopal, A.J. James, R.J. Needs, L.M. Fraser, W.M.C. Foulkes, and P. Maccallum
    Phys. Rev. B 53, 9640 (1996)

  229. Dynamics of sandpiles: the competing roles of grains and clusters
    A. Mehta, G.C. Barker, J.M. Luck, and R.J. Needs
    Physica A 224, 48 (1996)

  230. Dynamics of sandpiles: Physical mechanisms, coupled stochastic equations, and alternative universality classess
    Anita Mehta, J. M. Luck, and R.J. Needs
    Phys. Rev. E 53, 92 (1996)

  231. Charge transfer excitations in the cuprate superconductors
    Z. Dadachanji, R.W. Godby, R.J. Needs, and P.B. Littlewood
    Phys. Rev. B 52, 16204 (1995)

  232. First-principles pseudopotential study of the phase stability of III-V semiconductors; GaAs and AlAs
    A. Mujica, R.J. Needs, and A. Munoz
    Phys. Rev. B 52, 8881 (1995)

  233. Spin-orbit interaction triplet lifetime, and fine-structure splitting of excitons in highly porous silicon
    K.J. Nash, P.D.J. Calcott, L.T. Canham, and R.J. Needs
    Phys. Rev. B 51, 17698 (1995)

  234. Comment on "Metal-Ceramic Adhesion and the Harris Functional"
    M.W. Finnis, R.J. Needs, and U. Schonberger
    Phys. Rev. Lett. (Comments) 74, 3083 (1995)

  235. First-principles pseudopotential study of the structural phases of silicon
    R.J. Needs and A. Mujica
    Phys. Rev. B 51, 9652 (1995)

  236. Space-time method for ab initio calculations of self-energies and dielectric response of solids
    H.N. Rojas, R.W. Godby, and R.J. Needs
    Phys. Rev. Lett. 74, 1827 (1995)

  237. GW self-energy calculations of carrier-induced band gap narrowing in n-type silicon
    A. Oschlies, R.W. Godby, and R.J. Needs
    Phys. Rev. B 51, 1527 (1995)

  238. Variational and diffusion quantum Monte Carlo calculations at non-zero wavevectors: theory and application to
    diamond-structure germanium
    G. Rajagopal, R.J. Needs, A. James, S. Kenny, and W.M.C. Foulkes
    Phys. Rev. B 51, 10591 (1995)

  239. Relativistic corrections to atomic energies from quantum Monte Carlo calculations
    S.D. Kenny, G. Rajagopal, and R.J. Needs
    Phys. Rev. A 51, 1898 (1995)

  240. First-principles study of the electronic properties of silicon quantum wires
    R.J. Needs, A.J. Read, K.J. Nash, S. Bhattarcharjee, A. Qteish, L.T. Canham, and P.D.J. Calcott
    Physica A 207, 411 (1994)

  241. Theory of field ionization
    S.C. Lam and R.J. Needs
    Appl. Surf. Sci. 76/77, 61 (1994)

  242. Photoluminescence mechanisms in porous silicon
    K.J. Nash, P.D.J. Calcott, L.T. Canham, A.G. Cullis, M.J. Kane, R.J. Needs, S. Bhattacharjee, A.J. Read, and A. Qteish
    Proceedings of the 22nd International Conference on the Physics of Semiconductors, Vancouver (1994)

  243. Ab-initio pseudopotential calculations of the valence band offset at HgTe/CdTe, HgTe/InSb and CdTe/InSb interfaces:
    transitivity and orientation dependence
    A. Qteish and R.J. Needs
    Computational Materials Science 2, 395 (1994)

  244. Polarization, structural and electronic properties of SiC polytypes
    A. Qteish, R.J. Needs, and V. Heine
    Computational Materials Science 2, 389 (1994)

  245. Bandstructure effecs in the dynamic response of aluminium
    N.E. Maddocks, R.W. Godby, and R.J. Needs
    Europhys. Lett. 27, 681 (1994)

  246. First-principles calculations of band-edge electronic states of silicon quantum wires
    R.J. Needs, S. Bhattacharjee, K.J. Nash, A. Qteish, A.J. Read, and L.T. Canham
    Phys. Rev. B 50, 14223 (1994)

  247. Ab initio calculations of the dynamic response of beryllium
    N.E. Maddocks, R.W. Godby, and R.J. Needs
    Phys. Rev. B (Rapid Communications) 49, 8502 (1994)

  248. First-principles study of the effects of interface structure on the Schottky barrier height of the Al/GaAs(110) interface
    R.J. Needs, J.P.A. Charlesworth, and R.W. Godby
    Europhys. Lett. 25, 31 (1994)

  249. Quantum Monte Carlo calculations for solids using special k-points methods
    G. Rajagopal, R.J. Needs, S. Kenny, W.M.C. Foulkes, and A. James
    Phys. Rev. Lett. 73, 1959 (1994)

  250. An optimised Ewald method for long-ranged potentials
    G. Rajagopal and R.J. Needs
    J. Comput. Phys. 115, 399 (1994)

  251. Valence band offset transtitivity and interface states at HgTe/CdTe, HgTe/InSb and CdTe/InSb interfaces
    A. Qteish and R.J. Needs
    Phys. Rev. B 47, 3714 (1993)

  252. First-principles calculations of many-body band-gap narrowing at an Al/GaAs(110) interface
    J.P.A. Charlesworth, R.W. Godby, and R.J. Needs
    Phys. Rev. Lett. 70, 1685 (1993)

  253. Model-potential calculations of tunnelling rate-constants for the field-ion microscope
    S.C. Lam and R.J. Needs
    J. Phys.: Condensed Matter 5, 1195 (1993)

  254. Free energy and entropy of diffusion by Ab Initio molecular dynamics: alkali ions in silicon
    V. Milman, M.C. Payne, V. Heine, R.J. Needs, J.S. Lin, and M.H. Lee
    Phys. Rev. Lett. 70, 2928 (1993)

  255. Imaging atoms in the field-ion microscope; tunnelling calculations using realistic potentials
    S.C. Lam and R.J. Needs
    Phys. Rev. B 48, 14698 (1993)

  256. First-principles calculations of the screening of electric fields at the aluminium (111) and (110) surfaces
    S.C. Lam and R.J. Needs
    J. Phys.: Condensed Matter 5, 2101 (1993)

  257. First-principles calculations of the structural properties, stability and band structure of complex tetrahedral phases
    of germanium: ST12 and BC8
    A. Mujica and R.J. Needs
    Phys. Rev. B 48, 17010 (1993)

  258. Comment on "Should all surfaces be reconstructed ?"
    R.J. Needs
    Phys. Rev. Lett. (Comments) 71, 460 (1993)

  259. < Friction in vibrated powders - a mechanism for memory
    A. Mehta and R.J. Needs
    Trans. I. Chem. E. 71 A3, 245 (1993)

  260. Structural and electronic properties of SiC polytypes
    A. Qteish, V. Heine, and R.J. Needs
    Physica B 185, 366 (1993)

  261. Dynamics and structural relaxation in powders
    A. Mehta, G.C. Barker, and R.J. Needs
    In "Powders and Grains '93'", ed. C. Thornton, (A.A. Balkema, Rotterdam, 1993) p. 233

  262. Energies of atoms and solids within the local-density approximation
    B. Farid and R.J. Needs
    Phys. Rev. B 45, 1067 (1992)

  263. Improved model-solid theory calculations for valence band offsets at semiconductor-semiconductor interfaces
    A. Qteish and R.J. Needs
    Phys. Rev. B 45, 1317 (1992)

  264. Polarization, band lineups and stability of SiC polytypes
    A. Qteish, V. Heine, and R.J. Needs
    Phys. Rev. B 45, 6534 (1992)

  265. Theory of the effects of image potentials on tunnelling in the field-ion microscope
    S.C. Lam and R.J. Needs
    Surf. Sci. 271, 376 (1992)

  266. The Langevin dynamics of vibrated powders
    A. Mehta, R.J. Needs, and S. Dattagupta
    J. Stat. Phys. 68 5/6, 1131 (1992)

  267. Green's function quantum Monte Carlo study of a jellium surface
    X.-P. Li, R.J. Needs, R.M. Martin, and D.M. Ceperley
    Phys. Rev. B 45, 6124 (1992)

  268. First-principles self-energy calculations of carrier-induced band gap narrowing in silicon
    A. Oschlies, R.W. Godby, and R.J. Needs
    Phys. Rev. B (Rapid Communications) 45, 13741 (1992)

  269. Electronic charge displacement around a stacking fault boundary in SiC polytypes
    A. Qteish, V. Heine, and R.J. Needs
    Phys. Rev. B 45, 6376 (1992)

  270. Optimized norm-conserving pseudopotentials
    G. Kresse, J. Hafner, and R.J. Needs
    J. Phys.: Condensed Matter 4, 7451 (1992)

  271. First-principles calculations of the electronic properties of silicon quantum wires
    A.J. Read, R.J. Needs, K.J. Nash, L.T. Canham, P.D.J. Calcott, and A. Qteish
    Phys. Rev. Lett. 69, 1232 (1992), Erratum Phys. Rev. Lett. 70, 2050 (1993)

  272. Calculations of ionization rate-constants in the field-ion microscope
    S.C. Lam and R.J. Needs
    Surf. Sci. 277, 359 (1992)

  273. Field-ion microscope tunnelling calculations for the aluminium (111) and (110) surfaces
    S.C. Lam and R.J. Needs
    Surf. Sci. 277, 173 (1992)

  274. A computational study into the origin of SiC polytypes
    V. Heine, C. Cheng, and R.J. Needs
    Materials Science and Engineering B 11, 55 (1992)

  275. Electronic excitation energies in Schottky barriers
    J.P.A. Charlesworth, R.W. Godby, R.J. Needs, and L.J. Sham
    Materials Science and Engineering B 14, 262 (1992)

  276. The origin of polytypes in SiC and ZnS
    V. Heine, C. Cheng, G.E. Engel, and R.J. Needs
    In "Wide Band-Gap Semiconductors", ed. T.D. Moustakas, J.I. Pankove and Y. Hamakawa
    MRS Symposium Proceedings Vol. 242, Materials Research Society, Pittsburgh (1992)

  277. Pseudopotential calculations of the valence band offsets at the ZnSe/Ge, ZnSe/GaAs and GaAs/Ge (110) interfaces:
    effects of the Ga and Zn 3d-electrons
    A. Qteish and R.J. Needs
    Phys. Rev. B 43, 4229 (1991)

  278. A statistical theory of entangled lattice polymers
    A. Mehta, R.J. Needs, and D.J. Thouless
    Europhys. Lett. 14, 113 (1991)

  279. The surface energy and stress of Pb (111) and (110) surfaces
    M. Mansfield and R.J. Needs
    Phys. Rev. B 43, 8829 (1991)

  280. On the valence band offset controversy in HgTe/CdTe (110) superlattices
    A. Qteish and R.J. Needs
    J. Phys.: Condensed Matter 3, 617 (1991)

  281. Calculating optical matrix elements with non-local pseudopotentials
    A.J. Read and R.J. Needs
    Phys. Rev. B 44, 13071 (1991)

  282. Theory of surface stress and surface reconstruction
    R.J. Needs, M.J. Godfrey, and M. Mansfield
    Surf. Sci. 242, 215 (1991)

  283. Total energy calculations and related studies on SiC and ZnS polytypes
    C. Cheng, V. Heine, R.J. Needs, G.E. Engel, and I.L. Jones
    Proceedings of the 20th International Symposium on Electronic Structure of Solids
    ed. P. Ziesche, Nova Science Publishing Inc., New York, 67 (1991)

  284. The preference of silicon carbide for growth in the metastable cubic form
    V. Heine, C. Cheng, and R.J. Needs
    J. Am. Ceram. Soc. 74, 2630 (1991)

  285. Ab initio static and dynamical simulations: application to diffusion
    V. Milman, M.C. Payne, V. Heine, R.J. Needs, and J.S. Lin
    Proceedings of the APS 1991 Topical Conference on Shock Compression of Condensed Matter
    Williamsburg VA, USA, ed. S.C. Schmidt, R.D. Dick, J.W. Forbes and D.G. Tasker, 1991

  286. A pseudopotential total energy study of impurity-promoted intergranular embrittlement
    L. Goodwin, R.J. Needs, and V. Heine
    J. Phys.: Condensed Matter 2, 351 (1990)

  287. Total energy calculations on zinc sulphide polytypes
    G.E. Engel and R.J. Needs
    J. Phys.: Condensed Matter 2, 367 (1990)

  288. Application of the Frenkel-Kontorova model to surface reconstructions
    M. Mansfield and R.J. Needs
    J. Phys.: Condensed Matter 2, 2361 (1990)

  289. Atomic relaxation in silicon carbide polytypes
    C. Cheng, V. Heine, and R.J. Needs
    J. Phys.: Condensed Matter 2, 5115 (1990)

  290. A new and efficient scheme for first-principles calculations of phonon spectra
    R.D. King-Smith and R.J. Needs
    J. Phys.: Condensed Matter 2, 3431 (1990)

  291. Calculations of the structural properties of cubic zinc sulphide
    G.E. Engel and R.J. Needs
    Phys. Rev. B 41, 7876 (1990)

  292. Calculations of the electronic structure of highly strained GaAs-GaSb heterostructures
    A. Qteish and R.J. Needs
    Phys. Rev. B 42, 3044 (1990)

  293. Boundary-boundary interactions and the origin of silicon carbide polytypes
    C. Cheng, V. Heine, and R.J. Needs
    Europhys. Lett. 12, 69 (1990)

  294. The surface stress of aluminium and jellium
    R.J. Needs and M.J. Godfrey
    Phys. Rev. B. 42, 10933 (1990)

  295. Total energy calculations of dimer reconstructions on the silicon (001) surface
    N. Roberts and R.J. Needs
    Surf. Sci. 236, 112 (1990)

  296. Tailoring materials for quantum wells: band offsets at (001)-oriented GaAs/(AlAs)n(GaAs)m interfaces
    K. Karlsson, R.J. Needs, A. Qteish, and R.W. Godby
    J. Phys.: Condensed Matter 2, 5265 (1990)

  297. Band structures for excited state spectroscopies
    R.W. Godby and R.J. Needs
    Physica Scripta T31, 227 (1990)

  298. The temperature dependence of the indirect band gap of silicon: theory and first-principles calculation
    R.D. King-Smith and R.J. Needs
    20th International conference on the Physics of Semiconductors,
    ed. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, 1755, (1990)

  299. A many-body approach to calculating ground-state total energies of semiconductors
    B. Farid, R.W. Godby, and R.J. Needs, 20th International conference on the Physics of Semiconductors,
    ed. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, 1759, (1990)

  300. Exchange and correlation in electronic structure calculations
    J.P.A. Charlesworth, A. Oschlies, R.W. Godby, R.J. Needs, and L.J. Sham
    20th International conference on the Physics of Semiconductors,
    ed. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, 1723, (1990)

  301. Exchange and correlation in density-functional theory and quasiparticle theory
    R.W. Godby, R.J. Needs, and B. Farid
    Int. J. Quantum Chemistry: Quantum Chemistry Symposium 24, 681 (1990)

  302. Materials under the mathematical microscope
    R.W. Godby, R.J. Needs, and M.C. Payne
    Physics World 3, 39 (1990)

  303. Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
    R.W. Godby and R.J. Needs
    Phys. Rev. Lett. 62, 1169 (1989)

  304. Cleavage and shear stresses in impurity promoted embrittlement
    L. Goodwin, R.J. Needs, and V. Heine
    Europhys. Lett. 9, 551 (1989)

  305. Total energy calculations of missing dimer reconstructions on the silicon (001) surface
    N. Roberts and R.J. Needs
    J. Phys.: Condensed Matter 1, 3139 (1989)

  306. Calculations of the surface stress tensor and surface energy of the (111) surfaces of iridium, platinum and gold
    R.J. Needs and M. Mansfield
    J. Phys.: Condensed Matter 1, 7555 (1989)

  307. Tests of the Harris energy functional
    A.J. Read and R.J. Needs
    J. Phys.: Condensed Matter 1, 7565 (1989)

  308. A first-principles calculation of the temperature dependence of the indirect band gap of silicon
    R.D. King-Smith, R.J. Needs, V. Heine, and M.J. Hodgson
    Europhys. Lett. 10, 569 (1989)

  309. Total energy and stress of metal and semiconductor surfaces
    M.C. Payne, N. Roberts, R.J. Needs, M. Needels, and J.D. Joannopoulos
    Surf. Sci. 211/212, 1 (1989)

  310. A theory of the origin of SiC polytypes
    C. Cheng, R.J. Needs, V. Heine, and I.L. Jones
    Phase Transitions 16/17, 263 (1989)

  311. Inter-layer interactions and the origin of SiC polytypes
    C. Cheng, R.J. Needs, and V. Heine
    J. Phys. C 21, 1049 (1988)

  312. Effect of impurity bonding on grain-boundary embrittlement
    L. Goodwin, R.J. Needs, and V. Heine
    Phys. Rev. Lett. 60, 2050 (1988)

  313. Revised results for the structural properties of arsenic
    R.J. Needs and R.M. Martin
    Phys. Rev. B 35, 9851 (1987)

  314. Calculations of the surface stress tensor at aluminium (111) and (110) surfaces
    R.J. Needs
    Phys. Rev. Lett. 58, 53 (1987)

  315. Confirmation of an ANNNI-like model for polytypism in SiC
    C. Cheng, R.J. Needs, V. Heine, and N. Churcher
    Europhys. Lett. 3, 475 (1987)

  316. Stability and electronic properties of complex structures of silicon and carbon under pressure: density-functional calculations
    R. Biswas, R.M. Martin, R.J. Needs, and O.H. Nielsen
    Phys. Rev. B 35, 9559 (1987)

  317. The origin and possible implications of surface stress on metals
    R.J. Needs and M.J. Godfrey
    Physica Scripta T19, 391 (1987)

  318. Total-energy calculations of the structural-properties of the group-V element arsenic
    R.J. Needs, R.M. Martin, and O.H. Nielsen
    Phys. Rev. B 33, 3778 (1986)

  319. Theoretical-study of the molecular-to-nonmolecular transformation of nitrogen at high pressures
    R.M. Martin and R.J. Needs
    Phys. Rev. B 34, 5082 (1986)

  320. High pressure simple hexagonal phase of silicon
    R.J. Needs and R.M. Martin
    Proceedings of the 17th International Conference on the Physics of Semiconductors,
    ed. J.D. Chadi and W.A. Harrison, Springer-Verlag (New York), 965 (1985)

  321. Computer simulation of the effect of primitive path length fluctuations in the reptation model
    R.J. Needs
    Macromolecules 17, 437 (1984)

  322. Complex tetrahedral structures of silicon and carbon under pressure
    R. Biswas, R.M. Martin, R.J. Needs, and O.H. Nielsen
    Phys. Rev. B 30, 3210 (1984)

  323. Transition from beta-tin to simple hexagonal silicon under pressure
    R.J. Needs and R.M. Martin
    Phys. Rev. B 30, 5390 (1984)

  324. Computer simulation of the dynamics of star molecules
    R.J. Needs and S.F. Edwards
    Macromolecules 16, 1492 (1983)

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Richard Needs