Finite size corrections in coupled cluster theory calculations of solids and surfaces

被引：0
|
作者：
Grueneis, Andreas [1 ]
机构：
[1] Max Planck Inst Solid State Res, Stuttgart, Germany
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 254卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
79
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Communication: Finite size correction in periodic coupled cluster theory calculations of solids
    Liao, Ke
    Grueneis, Andreas
    JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (14):
  • [2] 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):
  • [3] Finite-size effects in periodic coupled cluster calculations
    Xing, Xin
    Lin, Lin
    JOURNAL OF COMPUTATIONAL PHYSICS, 2024, 500
  • [4] 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
  • [5] 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
  • [6] 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)
  • [7] Finite-size corrections to the free energies of crystalline solids
    Polson, JM
    Trizac, E
    Pronk, S
    Frenkel, D
    JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (12): : 5339 - 5342
  • [8] Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
    Xing, Xin
    Lin, Lin
    PHYSICAL REVIEW X, 2024, 14 (01)
  • [9] Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
    Gruber, Thomas
    Liao, Ke
    Tsatsoulis, Theodoros
    Hummel, Felix
    Grueneis, Andreas
    PHYSICAL REVIEW X, 2018, 8 (02):
  • [10] Systematic coupled-cluster calculations on silver clusters: Avoiding empirical corrections
    Huang, Ming-Ju
    Watts, John D.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
12345