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.
Highlights
We report a successful application of the ab initio quantum Monte Carlo (QMC) framework to a phonon dispersion calculation
The variational Monte Carlo (VMC)-phonon dispersion is in good agreement with the experimental results, giving renormalized harmonic optical frequencies very close to the experimental values, and improving upon previous density functional theory estimates
Ab initio phonon calculations based on the Density Functional Theory (DFT) [3,4] have been successful for many compounds, but they often fail in strongly correlated materials
Summary
We report a successful application of the ab initio quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations
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