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physics.comp-ph2021
Towards Quantum Monte Carlo Forces on Heavier Ions: Scaling Properties
Juha Tiihonen, Raymond C. Clay, Jaron T. Krogel
Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here we bench…
physics.comp-ph2018
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,…