Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

被引：122

作者：

Bucko, Tomas ^{[1
,2
]}

Lebegue, Sebastien ^{[3
,4
]}

Gould, Tim ^{[5
]}

Angyan, Janos G. ^{[3
,4
,6
]}

机构：

[1] Comenius Univ, Dept Phys & Theoret Chem, Fac Nat Sci, Ilkovicova 6, SK-84215 Bratislava, Slovakia

[2] Slovak Acad Sci, Inst Inorgan Chem, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia

[3] Univ Lorraine, F-54506 Vandoeuvre Les Nancy, France

[4] CNRS, CRM2, UMR 7036, F-54506 Vandoeuvre Les Nancy, France

[5] Griffith Univ, Qld Micro & Nanotechnol Ctr, Nathan, Qld 4111, Australia

[6] Pannon Univ, Dept Gen & Inorgan Chem, H-8201 Veszprem, Hungary

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2016年 / 28卷 / 04期

关键词：

DFT; dispersion interactions; many-body effects; periodic boundary conditions; layered materials; ENERGY; GRAPHITE; COMPRESSIBILITY;

D O I：

10.1088/0953-8984/28/4/045201

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 [凝聚态物理];

摘要：

The energy and gradient expressions for the many-body dispersion scheme (MBD@rsSCS) of Ambrosetti et al (2014 J. Chem. Phys. 140 18A508) needed for an efficient implementation of the method for systems under periodic boundary conditions are reported. The energy is expressed as a sum of contributions from points sampled in the first Brillouin zone, in close analogy with planewave implementations of the RPA method for electrons in the dielectric matrix formulation. By avoiding the handling of large supercells, considerable computational savings can be achieved for materials with small and medium sized unit cells. The new implementation has been tested and used for geometry optimization and energy calculations of inorganic and molecular crystals, and layered materials.

引用

页数：13

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