Matúš Dubecký paper accepted to JCTC

Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo (ACS) Matúš Dubecký; Petr Jurečka; Lubos Mitas; Matej Ditte; Roman Fanta Abstract Single-determinant (SD) fixed-node diffusion Monte Carlo (FNDMC) gains popularity as a benchmark method scalable to large noncovalent systems, although its accuracy limits are not yet fully mapped out. We report on an interesting example…