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Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers (2004)
| Venue: | Journal of Comptational Chemistry |
| Citations: | 9 - 3 self |
BibTeX
@ARTICLE{Vadali04scalablefine-grained,
author = {Ramkumar V. Vadali and Yan Shi and Sameer Kumar and Laxmikant V. Kale and Mark E. Tuckerman and Glenn J. Martyna},
title = {Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers},
journal = {Journal of Comptational Chemistry},
year = {2004}
}
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Abstract
Abstract: Many systems of great importance in material science, chemistry, solid-state physics, and biophysics require forces generated from an electronic structure calculation, as opposed to an empirically derived force law to describe their properties adequately. The use of such forces as input to Newton’s equations of motion forms the basis of the ab initio molecular dynamics method, which is able to treat the dynamics of chemical bond-breaking and-forming events. However, a very large number of electronic structure calculations must be performed to compute an ab initio molecular dynamics trajectory, making the efficiency as well as the accuracy of the electronic structure representation critical issues. One efficient and accurate electronic structure method is the generalized gradient approximation to the Kohn–Sham density functional theory implemented using a plane-wave basis set and atomic pseudopotentials. The marriage of the gradient-corrected density functional approach with molecular dynamics, as pioneered by Car and Parrinello (R. Car and M. Parrinello, Phys Rev Lett 1985, 55, 2471), has been demonstrated to be capable of elucidating the atomic scale structure and dynamics underlying many complex systems at finite temperature. However, despite the relative efficiency of this approach, it has not been possible to obtain parallel scaling of the technique beyond several hundred processors on moderately sized systems using standard approaches. Consequently, the time scales that can be accessed and the degree of phase space sampling are severely limited. To take advantage of next generation computer
Keyphrases
large supercomputer plane-wave-based ab initio molecular dynamic scalable fine-grained parallelization electronic structure calculation gradient-corrected density functional approach ab initio molecular dynamic method large number standard approach newton equation electronic structure representation critical issue accurate electronic structure method great importance relative efficiency finite temperature next generation computer atomic pseudopotentials plane-wave basis set solid-state physic molecular dynamic atomic scale structure phys rev lett kohn sham density functional theory chemical bond-breaking and-forming event many complex system many system force law ab initio molecular dynamic trajectory generalized gradient approximation motion form phase space material science parallel scaling
