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
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