Velký úspěch Romana Fanty a Matúše Dubeckého s novou QMC publikací v JCTC

Noncovalent Interactions by the Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radiie
(ACS)

Roman Fanta and Matúš Dubecký

Abstract

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.