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

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. An...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2021-07, Vol.17 (7), p.4242-4249
Main Authors: Fanta, Roman, Dubecký, Matúš
Format: Article
Language:English
Subjects:
Monte Carlo simulation
Quantum Electronic Structure
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.1c00467