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
相关论文
共 50 条
  • [1] Machine learning for a finite size correction in periodic coupled cluster theory calculations
    Weiler, Laura
    Mihm, Tina N.
    Shepherd, James J.
    JOURNAL OF CHEMICAL PHYSICS, 2022, 156 (20):
  • [2] Finite size corrections in coupled cluster theory calculations of solids and surfaces
    Grueneis, Andreas
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [3] Finite-size effects in periodic coupled cluster calculations
    Xing, Xin
    Lin, Lin
    JOURNAL OF COMPUTATIONAL PHYSICS, 2024, 500
  • [4] Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
    Xing, Xin
    Lin, Lin
    PHYSICAL REVIEW X, 2024, 14 (01)
  • [5] SMALL PERIODIC CLUSTER CALCULATIONS ON PERFECT AND DEFECT SOLIDS
    ZUNGER, A
    ANNALES DE LA SOCIETE SCIENTIFIQUE DE BRUXELLES SERIES 1-SCIENCES MATHEMATIQUES ASTRONOMIQUES ET PHYSIQUES, 1975, 89 (02): : 231 - 251
  • [6] Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
    Wang, Xiao
    Berkelbach, Timothy C.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (05) : 3095 - 3103
  • [7] Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids
    Holzmann, Markus
    Clay, Raymond C., III
    Morales, Miguel A.
    Tubman, Norm M.
    Ceperley, David M.
    Pierleoni, Carlo
    PHYSICAL REVIEW B, 2016, 94 (03)
  • [8] Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
    Wang, Xiao
    Berkelbach, Timothy C.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (10) : 6387 - 6394
  • [9] Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory
    Hanauer, Matthias
    Koehn, Andreas
    JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (13):
  • [10] Neutral excitation energies of crystalline solids from periodic equation-of-motion coupled-cluster theory
    Wang, Xiao
    Berkelbach, Timothy
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258