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 2017Show all

2 papers · 1 filter

cond-mat.mtrl-sci2017★ 38 cited

Diffusion quantum Monte Carlo calculations of SrFeO and LaFeO

Juan A. Santana, Jaron T. Krogel, Paul R. C. Kent +1

The equations of state, formation energy and migration energy barrier of the oxygen vacancy in SrFeO and LaFeO were calculated with the diffusion quantum Monte Carlo (D…

cond-mat.mtrl-sci2017★ 24 cited

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

Jaron T. Krogel, Paul R. C. Kent

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo (DMC) to increasingly heavy elements. Although generally assumed to be sma…