Exact Exchange Scheme in the Parallel r-Space Implementation of the Kohn-Sham Realization of the Density Functional Theory

• Authors: M. Marchwiany , M. Birowska , J. Majewski
• Languages of publication: EN

Abstracts

EN

In this communication, we present the r-space implementation of the Kohn-Sham realization of the density functional theory with the exact exchange functional within the computational algorithm for computers of parallel architecture. In comparison to the standard approach employing the local density functional, the scheme with exact exchange functional requires roughly ten times larger computational burden. The developed parallelization procedure accelerates the computations by a factor of four and six for the exact exchange and the local density functional schemes, respectively. It brings us closer to the treatment of dispersive van der Waals interactions on the fully ab initio level in the large class of systems.

Keywords

EN

31.15.E-; 31.15.-p; 61.50.Ah; 61.50.Lt; 71.15.Mb

Discipline

• 61.50.Ah: Theory of crystal structure, crystal symmetry; calculations and modeling
• 31.15.-p: Calculations and mathematical techniques in atomic and molecular physics(see also 02.70.-c Computational techniques, in mathematical methods in physics)
• 31.15.E-: Density-functional theory
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 61.50.Lt: Crystal binding; cohesive energy

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 130
• Issue: 5
• Pages: 1236-1238

Dates

published

2016-11

Contributors

author

M. Marchwiany

• Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland
• Interdisciplinary Centre for Mathematical and Computational Modelling (ICM), University of Warsaw, A. Pawińskiego 5a, 02-106 Warsaw, Poland

author

M. Birowska

• Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland

author

J. Majewski

• Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland

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Identifiers

DOI

10.12693/APhysPolA.130.1236