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19962023
most citedQuantum Monte Carlo method using phase-free random walks with Slater determinants

362 citations · 1.6k across the 33 of their papers we have counts for

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Showing 2016Show all

2 papers · 1 filter

cond-mat.mtrl-sci2016★ 26 cited

Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

Fengjie Ma, Shiwei Zhang, Henry Krakauer

We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudo…

physics.chem-ph2016★ 12 cited

Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer

Wirawan Purwanto, Shiwei Zhang, Henry Krakauer

Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron cor…