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

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.
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Journal of Physics: Condensed Matter, IOP Publishing, 2016, 28 (4), 〈10.1088/0953-8984/28/4/045201〉
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https://hal.univ-lorraine.fr/hal-01533287
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Soumis le : mardi 6 juin 2017 - 11:47:24
Dernière modification le : jeudi 11 janvier 2018 - 06:23:18

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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, IOP Publishing, 2016, 28 (4), 〈10.1088/0953-8984/28/4/045201〉. 〈hal-01533287〉

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