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

被引:47
|
作者
Liao, Ke [1 ]
Grueneis, Andreas [1 ,2 ]
机构
[1] Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany
[2] Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2016年 / 145卷 / 14期
关键词
PERTURBATION-THEORY; WAVE-FUNCTIONS;
D O I
10.1063/1.4964307
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 Moller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 x 2 x 2 and 3 x 3 x 3 k-point meshes only. Published by AIP Publishing.
引用
收藏
页数:4
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