Phil Hasnip

Dr Phil Hasnip

Visitor in Prof Payne's group

Email: pjh1003 @ cam.ac.uk
Personal web site

TCM Group, Cavendish Laboratory
19 JJ Thomson Avenue,
Cambridge, CB3 0HE UK.

Research Group

Nick Woods
Matthew Smith
Genadi Naydenov (York)
Alban d'Harcourt (York)

Also works with Arjen Tamerus (HPCS) and Matt Probert (York).

Research

My research primarily focuses on the development of the materials modelling program CASTEP. CASTEP is a high-performance first-principles simulation program which uses density functional theory (DFT) to predict the behaviour of real material and chemical systems. I work on most aspects of CASTEP's core functionality, including its algorithms, optimisation, parallel efficiency and software sustainability. By developing new methods, and optimising existing ones, I aim to extend the range of systems that can be simulated practically.

My present projects include:

Preparing CASTEP for exascale computing
Porting and optimising CASTEP on accelerators
Improving the scaling of CASTEP's computational time with simulation size

I am a keen advocate of sound software engineering in computational science, and in addition to developing CASTEP I also train and encourage computational scientists in good practice and principles, such as:

Software specifications
Structured programming
Version control
Unit tests
Regression tests

In Plain English

I use computers to predict the properties of real materials and chemicals. These predictions can be used to design new materials and experiments, or to help explain the behaviour of existing materials and experiments. They can also be invaluable in studying systems where experiments are impractical, unaffordable or even completely impossible such as the behaviour of gases in the core of large gas giants, for example Jupiter.

Featured Publications

The role of chemical structure on the magnetic and electronic properties of Co₂FeAl_0.5Si_0.5/Si(111) interface, Balati Kuerbanjiang et al, Appl. Phys. Lett. 108 172412 (2016)

Reproducibility in density functional theory calculations of solids, Kurt Lejaeghere et al, Science 351(6280) (2016)

Density functional theory in the solid state, Philip J. Hasnip et al, Phil. Trans. R. Soc. A 372 20130270 (2014)

Dynamically Stabilized Growth of Polar Oxides: The Case of MgO(111), Vlado K. Lazarov et al, Phys. Rev. Lett. 107 056101 (2011)

First principles methods using CASTEP, Stewart J. Clark et al, Z. Kristallogr. 220 567-570 (2005)

Technical Papers and Reports

Hybrid OpenMP and MPI within the CASTEP code, E.J. Higgins et al, eCSE report (2015)

Electronic Spectroscopy in CASTEP -- an Implementation of Hybrid-Time-Dependent Density Functional Theory, D.B. Jochym et al, Computational Science and Engineering Frontiers 31-33 (2010)

Band Parallelism in CASTEP: Scaling to more than 1000 cores, K. Refson et al, Computational Science and Engineering Frontiers 32-35 (2009)