High Performance Computing in the Chemistry and Physics of Materials

Thu, 2014-11-06 12:26 -- Joanna Harries

A Proceedings A Special Feature organised by Richard Catlow and Scott Woodley

This special feature issue of Proceedings A highlights recent developments in the use of high performance computing for contemporary modelling studies in materials chemistry.

Computer modelling techniques are now influencing almost all areas of chemistry and physics, but there is no sub-discipline in which they have had a greater impact than materials chemistry and physics. Simulation techniques are now used routinely to generate accurate models of the structures of crystalline and amorphous solids, and to study surfaces and defects of complex materials and their properties; while the challenge of modelling properties and problems related to synthesis and reactivity is being met by increasingly detailed and realistic simulations. The rapid growth of the field has been enabled not only by developments in theory, algorithms and software, but also by the continuing exponential growth in the power of computer hardware. Two factors contribute to the latter: first, the improvement in the processing power from the increase in processing speed and the amount and speed of the available memory of the individual processors; secondly, the growing ability to exploit massive parallelism, in which computational tasks are distributed over large numbers (>1000) of processors.

The articles in the issue all stem from the work of the UK's HPC Materials Chemistry Consortium (funded by EPSRC grants EP/D504872 and EP/F067496), although they by no means represent an exhaustive list of research areas within their portfolio. This work made use of the facilities of HECToR (previously HPCx), the UK's national high-performance computing service, which is provided by UoE HPCx Ltd at the University of Edinburgh, Cray Inc and NAG Ltd, and funded by the Office of Science and Technology through EPSRC's High End Computing Programme.

All papers from this issue are available online:

Introduction: High Performance Computing in the Chemistry and Physics of Materials
Scott M. Woodley and C. Richard A. Catlow

The decomposition of H2O2 over the components of Au/TiO2 catalysts
Adam Thetford, Graham J. Hutchings, Stuart H. Taylor and David J. Willock

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations
Thomas W. Keal, Paul Sherwood, Gargi Dutta, Alexey A. Sokol and C. Richard A. Catlow

Phase separation and surface segregation in ceria-zirconia solid solutions
Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad and Umesh V. Waghmare

The intrinsic interfacial structure of ionic surfactant monolayers at water-oil and water-vapour interfaces
Hector Martínez, Enrique Chacón, Pedro Tarazona and Fernando Bresme

A density functional theory study of the adsorption of uracil on the Au(100) surface
Simona Irrera and Nora H. De Leeuw

Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic-inorganic PbS solids
Aron Walsh

A computer simulation study of the interaction between passivated and bare gold nanoclusters
Moti Lal, Martin Plummer, John Purton and William Smith

Study of 40-atom Pt-Au clusters using a combined empirical potential-density functional approach
Dung T. Tran and Roy L. Johnston

Atomistic and electronic structure of (X2O3)n nanoclusters; n=1-5, X=B, Al, Ga, In and Tl
Scott M. Woodley

Electron and hole trapping in polycrystalline metal oxide materials
Keith P. McKenna and Alexander L. Shluger

An ab initio study of the effect of charge localization on oxygen defect formation and migration energies in magnesium oxide
J. Mulroue and D. M. Duffy

Models of stoichiometric and oxygen-deficient surfaces of subnanoporous 12CaO.7Al2O3
Peter V. Sushko, Alexander L. Shluger, Yoshitake Toda, Masahiro Hirano and Hideo Hosono

Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study
Ian Streeter and Nora H. de Leeuw

The initial stages of bioglass dissolution: a Car-Parrinello molecular-dynamics study of the glass-water interface
Antonio Tilocca and Alastair N. Cormack

Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
I. J. Bush, S. Tomic, B. G. Searle, G. Mallia, C. L. Bailey, B. Montanari, L. Bernasconi, J. M. Carr and N. M. Harrison