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

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