Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems-Reference-Cited by-同舟云学术

Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

Published:2011-04-06 Issue:2131 Volume:467 Page:2112-2126
ISSN:1364-5021
Container-title:Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
language:en
Short-container-title:Proc. R. Soc. A.

Author:

Bush I. J.¹,Tomić S.²,Searle B. G.²,Mallia G.³,Bailey C. L.²,Montanari B.⁴,Bernasconi L.⁴,Carr J. M.²⁵,Harrison N. M.²³

Affiliation:

1. Numerical Algorithms Group Ltd., Oxford OX2 8DR, UK

2. Computational Science and Engineering Department, STFC Daresbury Laboratory, Cheshire WA4 4AD, UK

3. Department of Chemistry, Imperial College London, London SW7 2AZ, UK

4. Computational Science and Engineering Department, STFC Rutherford Appleton Laboratory, Oxfordshire OX11 0QX, UK

5. The University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, UK

Abstract

CRYSTAL is an ab initio electronic structure program, based on the linear combination of atomic orbitals, for periodic systems. This paper concerns the ability of CRYSTAL to exploit massively parallel computer hardware. A brief review of the theory, numerical implementations and parallel solutions will be given and some of the functionalities and capabilities highlighted. Some features that are unique to CRYSTAL will be described and development plans outlined.

Publisher

The Royal Society

Subject

General Physics and Astronomy,General Engineering,General Mathematics

Link

https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.2010.0563

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