JuNoLo - Julich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

被引：36

作者：

Lazic, Predrag ^{[1
,2
]}

Atodiresei, Nicolae ^{[1
,2
,5
]}

Alaei, Mojtaba ^{[1
,2
]}

Caciuc, Vasile ^{[3
]}

Bluegel, Stefan ^{[1
,2
]}

Brako, Radovan ^{[4
]}

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

[2] Forschungszentrum Julich, Inst Adv Simulat IAS, D-52425 Julich, Germany

[3] Univ Munster, Inst Phys, D-48149 Munster, Germany

[4] Rudjer Boskovic Inst, Zagreb 10002, Croatia

[5] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2010年 / 181卷 / 02期

关键词：

Electronic structure; Density functional theory; Van der Waals interaction; Nonlocal correlation; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY;

D O I：

10.1016/j.cpc.2009.09.016

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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.

引用

页码：371 / 379

页数：9

共 34 条

[1] Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface [J].