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Communication: Finite size correction in periodic coupled cluster theory calculations of solids.

Authors :
Liao K
Grüneis A
Source :
The Journal of chemical physics [J Chem Phys] 2016 Oct 14; Vol. 145 (14), pp. 141102.
Publication Year :
2016

Abstract

We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Furthermore we show that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 2 and 3 × 3 × 3 k-point meshes only.

Details

Language :
English
ISSN :
1089-7690
Volume :
145
Issue :
14
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
27782520
Full Text :
https://doi.org/10.1063/1.4964307