Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation - Archive ouverte HAL Access content directly
Journal Articles Journal of Physics: Condensed Matter Year : 2016

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

(1, 2) , (3) , (4) , (3, 5)
1
2
3
4
5

Abstract

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.
Not file

Dates and versions

hal-01533287 , version 1 (06-06-2017)

Identifiers

Cite

Tomas Bucko, Sébastien Lebègue, Tim Gould, Janos G. Angyan. Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation. Journal of Physics: Condensed Matter, 2016, 28 (4), pp.045201. ⟨10.1088/0953-8984/28/4/045201⟩. ⟨hal-01533287⟩
59 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More