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

页码：4242 / 4249

页数：8

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