Noncovalent Interactions by the Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radii

被引：3
|
作者：
Fanta, Roman [1 ]
Dubecky, Matus [1 ,2 ]
机构：
[1] Univ Ostrava, Fac Sci, Dept Phys, Ostrava 70103, Czech Republic
[2] Slovak Univ Technol Bratislava, ATRI, Fac Mat Sci & Technol Trnava, Trnava 91724, Slovakia
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2021年 / 17卷 / 07期
关键词：
WAVE-FUNCTIONS; SCHRODINGER-EQUATION; SET; CONVERGENCE; SIMULATION; ACCURACY; ENERGIES;
D O I：
10.1021/acs.jctc.1c00467
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 paradigmatic example of a strong effect of Jastrow cutoff radii setup on the accuracy of noncovalent interaction energy differences within one-determinant Slater-Jastrow fixed-node diffusion Monte Carlo (1FNDMC) simulations using isotropic Jastrow terms and effective-core potentials. Analysis of total energies, absolute and relative errors, and local energy variance of energy differences vs the reference results suggests a simple procedure to marginalize the related biases. The presented data showcase improvements in dispersion- bounded systems within such a 1FNDMC method.
引用
收藏
页码：4242 / 4249
页数：8
相关论文
共 50 条
  • [21] All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer
    Nakano, Kousuke
    Maezono, Ryo
    Sorella, Sandro
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (07) : 4044 - 4055
  • [22] Quantum Monte Carlo study of Jastrow perturbation theory. I. Wave function optimization
    Luo, Hongjun
    Hackbusch, Wolfgang
    Flad, Heinz-Juergen
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (10):
  • [23] Auxiliary-Field Monte Carlo Method to Tackle Strong Interactions and Frustration in Lattice Bosons
    Malpetti, Daniele
    Roscilde, Tommaso
    [J]. PHYSICAL REVIEW LETTERS, 2017, 119 (04)
  • [24] All-electron quantum Monte Carlo with Jastrow single determinant Ansatz: Application to the sodium dimer
    Nakano, Kousuke
    Maezono, Ryo
    Sorella, Sandro
    [J]. arXiv, 2019,
  • [25] Strong field photoelectron holography studied by a generalized quantum-trajectory Monte Carlo method
    Lin Cheng
    Zhang Hua-Tang
    Sheng Zhi-Hao
    Yu Xian-Huan
    Liu Peng
    Xu Jing-Wen
    Song Xiao-Hong
    Hu Shi-Lin
    Chen Jing
    Yang Wei-Feng
    [J]. ACTA PHYSICA SINICA, 2016, 65 (22)
  • [26] IMPROVEMENT OF A QUANTUM MONTE-CARLO METHOD
    MARCU, M
    MULLER, J
    SCHMATZER, FK
    [J]. PHYSICS LETTERS A, 1986, 116 (09) : 447 - 450
  • [27] A nonadiabatic quantum mechanical Monte Carlo method
    Mazzone, AM
    [J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2002, 13 (07): : 909 - 915
  • [28] Excited states by quantum Monte Carlo method
    Blume, D
    Lewerenz, M
    Whaley, KB
    [J]. MATHEMATICS AND COMPUTERS IN SIMULATION, 1998, 47 (2-5) : 133 - 141
  • [29] A quantum Monte Carlo method for nucleon systems
    Schmidt, KE
    Fantoni, S
    [J]. PHYSICS LETTERS B, 1999, 446 (02) : 99 - 103
  • [30] Differential diffusion quantum Monte Carlo method
    Huang, HX
    Yan, C
    Zhang, XJ
    Cao, ZX
    [J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 1999, 20 (12): : 1916 - 1920
12345