Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 181, Issue 2, Pages 371-379Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2009.09.016
Keywords
Electronic structure; Density functional theory; Van der Waals interaction; Nonlocal correlation
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Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post-DFT calculation approach. i.e. by applying the functional to the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and scales as N-2 where N is the number of points in which the density is defined, and a massively parallel calculation is welcome for a wider applicability of the new approach. In this article we present a code which accomplishes this goal.
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