activity
20132026
most citedQMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

290 citations · 1.1k across the 48 of their papers we have counts for

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Showing 2020Show all

2 papers · 1 filter

physics.chem-ph2020

Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond

Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9

While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…

physics.comp-ph2020★ 146 cited

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali +21

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and rep…