332 citations · 1.4k across the 30 of their papers we have counts for
4 papers · 1 filter
Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
Kousuke Nakano, Tommaso Morresi, Michele Casula +2
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is suc…
Correlation-Driven Dimerization and Topological Gap Opening in Isotropically Strained Graphene
Sandro Sorella, Kazuhiro Seki, Oleg O. Brovko +4
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as…
Resonating valence bond wave function with molecular orbitals: Application to first-row molecules
M. Marchi, S. Azadi, M. Casula +1
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into single…
Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study
Todd D. Beaudet, Michele Casula, Jeongnim Kim +2
We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo…