Projects per year
Abstract
In a previous article [Brown et al., J Chem Theory Comput 2009, 4, 1620], we described a quadrature-based formulation of the Kohn-Sham Coulomb problem that allows for efficient parallelization over thousands of small processor cores. Here, we present the analytic gradients of this modified Kohn-Sham scheme, and describe the parallel implementation of the gradients on a numerical accelerator architecture. We demonstrate an order-of-magnitude acceleration for the combined energy and gradient calculation over a conventional single-core implementation.
Translated title of the contribution | A massively multicore parallelization of the Kohn-Sham energy gradients |
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Original language | English |
Pages (from-to) | 2008 - 2013 |
Number of pages | 6 |
Journal | Journal of Computational Chemistry |
Volume | 31 |
Issue number | 10 |
DOIs | |
Publication status | Published - Jul 2010 |
Bibliographical note
Publisher: Wiley Periodicals, IncFingerprint
Dive into the research topics of 'A massively multicore parallelization of the Kohn-Sham energy gradients'. Together they form a unique fingerprint.Projects
- 1 Finished
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ACCELERATING RATIONAL DRUG DESIGN WITH MULTI-THREADED ARRAY PROCESSORS
Manby, F. R. (Principal Investigator)
1/07/07 → 1/01/09
Project: Research