Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations

Abstract

The accurate description of phonons in a solid is one of the central research topics in the field of condensed matter physics and materials science. Here, the authors report a successful application of the $a\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. The full phonon dispersion of diamond has been successfully calculated at the variational Monte Carlo level, based on the frozen-phonon technique. The QMC calculations were performed by the TurboRVB software package.