A massively multicore parallelization of the Kohn-Sham energy gradients

Research output: Contribution to journalArticle (Academic Journal)

12 Citations (Scopus)

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 contributionA massively multicore parallelization of the Kohn-Sham energy gradients
Original languageEnglish
Pages (from-to)2008 - 2013
Number of pages6
JournalJournal of Computational Chemistry
Volume31
Issue number10
DOIs
Publication statusPublished - Jul 2010

Bibliographical note

Publisher: Wiley Periodicals, Inc

Fingerprint Dive into the research topics of 'A massively multicore parallelization of the Kohn-Sham energy gradients'. Together they form a unique fingerprint.

  • Projects

    Cite this