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physics.comp-ph2020
Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids
Fionn D. Malone, Anouar Benali, Miguel A. Morales +3
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of…
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,…