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
  • [21] Coupled cluster finite temperature simulations of periodic materials via machine learning
    Herzog, Basile
    Gallo, Alejandro
    Hummel, Felix
    Badawi, Michael
    Bucko, Tomas
    Lebegue, Sebastien
    Grueneis, Andreas
    Rocca, Dario
    NPJ COMPUTATIONAL MATERIALS, 2024, 10 (01)
  • [22] Coupled cluster finite temperature simulations of periodic materials via machine learning
    Basile Herzog
    Alejandro Gallo
    Felix Hummel
    Michael Badawi
    Tomáš Bučko
    Sébastien Lebègue
    Andreas Grüneis
    Dario Rocca
    npj Computational Materials, 10
  • [23] Finite system size correction to NLO scattering in φ4 theory
    Horowitz, W. A.
    Du Plessis, J. F.
    PHYSICAL REVIEW D, 2022, 105 (09)
  • [24] Size-extensivity correction for the state-specific multireference Brillouin-Wigner coupled-cluster theory
    Hubac, I
    Pittner, J
    Cársky, P
    JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (20): : 8779 - 8784
  • [25] TRANSLATIONALLY-INVARIANT COUPLED CLUSTER THEORY FOR SIMPLE FINITE SYSTEMS
    BISHOP, RF
    FLYNN, MF
    BOSCA, MC
    BUENDIA, E
    GUARDIOLA, R
    PHYSICAL REVIEW C, 1990, 42 (04): : 1341 - 1360
  • [26] Multiple basis sets in calculations of triples corrections in coupled-cluster theory
    Klopper, W
    Noga, J
    Koch, H
    Helgaker, T
    THEORETICAL CHEMISTRY ACCOUNTS, 1997, 97 (1-4) : 164 - 176
  • [27] Multiple basis sets in calculations of triples corrections in coupled-cluster theory
    Wim Klopper
    Jozef Noga
    Henrik Koch
    Trygve Helgaker
    Theoretical Chemistry Accounts, 1997, 97 : 164 - 176
  • [28] Finite-size correction for slab supercell calculations of materials with spontaneous polarization
    Yoo, Su-Hyun
    Todorova, Mira
    Wickramaratne, Darshana
    Weston, Leigh
    Van de Walle, Chris G.
    Neugebauer, Joerg
    NPJ COMPUTATIONAL MATERIALS, 2021, 7 (01)
  • [29] Finite-size correction for slab supercell calculations of materials with spontaneous polarization
    Su-Hyun Yoo
    Mira Todorova
    Darshana Wickramaratne
    Leigh Weston
    Chris G. Van de Walle
    Jörg Neugebauer
    npj Computational Materials, 7
  • [30] Finite-size correction in many-body electronic structure calculations
    Kwee, Hendra
    Zhang, Shiwei
    Krakauer, Henry
    PHYSICAL REVIEW LETTERS, 2008, 100 (12)