Richard Needs
Prof Richard Needs
Fellow of Robinson College
Office: 535 Mott Bld
Phone: +44(0)1223 3 37384
Email: rn11 @ cam.ac.uk
Personal web site
TCM Group, Cavendish Laboratory
19 JJ Thomson Avenue,
Cambridge, CB3 0HE UK.
Research
Advances in highly accurate methods for calculating the ground and excited state energies of large assemblies of atoms are allowing ever more sophisticated studies of materials at the most fundamental level. Such calculations make it possible to predict a wide range of properties of critical importance in many branches of science and engineering, and serve as benchmarks against which other more approximate approaches may be judged. We use a wide range of electronic structure techniques, including quantum Monte Carlo methods, local density functional theory, many-body perturbation theory and, to a lesser extent, Hartree-Fock and configuration interaction methods. Our main focus is on the ground and excited state properties of solids, including the properties of point defects and surfaces. Our approach is targeted at predicting the physical properties of real systems using no input beyond that of the atomic numbers of the constituent atoms.
In Plain English
I devise computer models of materials at the quantum level, and use them to predict the behaviour of materials. The aims are to encourage researchers to try and make the suggested materials, which might have interesting or useful properties, and to further our understanding of materials in general.
Featured Publications
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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) - 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) - 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) -
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) -
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) -
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) -
Aluminium at terapascal pressures
C.J. Pickard and R.J. Needs
Nature Materials 9, 624 (2010) -
Highly compressed ammonia forms an ionic crystal
C.J. Pickard and R.J. Needs
Nature Materials 7, 775 (2008) -
Structure of phase III of solid hydrogen
C.J. Pickard and R.J. Needs
Nature Physics 3, 473 (2007)