Literature DB >> 26620168

Massively Multicore Parallelization of Kohn-Sham Theory.

Philip Brown1, Christopher Woods1, Simon McIntosh-Smith1, Frederick R Manby1.   

Abstract

A multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.

Year:  2008        PMID： 26620168     DOI： 10.1021/ct800261j

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


  4 in total

Review 1.  Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.

Authors:  Julien Michel; Jonathan W Essex
Journal:  J Comput Aided Mol Des       Date:  2010-05-28       Impact factor: 3.686

2.  Fast Analysis of Molecular Dynamics Trajectories with Graphics Processing Units-Radial Distribution Function Histogramming.

Authors:  Benjamin G Levine; John E Stone; Axel Kohlmeyer
Journal:  J Comput Phys       Date:  2011-05-01       Impact factor: 3.553

3.  Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units.

Authors:  Christine M Isborn; Nathan Luehr; Ivan S Ufimtsev; Todd J Martínez
Journal:  J Chem Theory Comput       Date:  2011-05-12       Impact factor: 6.006

4.  On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters.

Authors:  David B Williams-Young; Wibe A de Jong; Hubertus J J van Dam; Chao Yang
Journal:  Front Chem       Date:  2020-12-10       Impact factor: 5.221
  4 in total

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