290 citations · 872 across the 16 of their papers we have counts for
4 papers · 1 filter
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
Quantum Monte Carlo with variable spins: fixed-phase and fixed-node approximations
Cody A. Melton, Lubos Mitas
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its pote…
Fixed-node and fixed-phase approximations and their relationship to variable spins in quantum Monte Carlo
Cody A. Melton, Lubos Mitas
We compare the fixed-phase approximation with the better known, but closely related fixed-node approximation on several testing examples. We found that both approximations behave v…
Quantum Monte Carlo with Variable Spins
Cody A. Melton, M. Chandler Bennett, Lubos Mitas
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interact…