activity
20152023
most citedQMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

290 citations · 735 across the 13 of their papers we have counts for

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Showing 2020Show all

2 papers · 1 filter

physics.chem-ph2020★ 14 cited

Excited State Mean-Field Theory without Automatic Differentiation

Luning Zhao, Eric Neuscamman

We present a formulation of excited state mean-field theory in which the derivatives with respect to the wave function parameters needed for wave function optimization (not to be c…

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…