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…