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physics.chem-ph2019★ 1 cited
Using density matrix quantum Monte Carlo for calculating exact-on-average energies for ab-initio Hamiltonians in a finite basis set
Hayley R. Petras, Sai Kumar Ramadugu, Fionn D. Malone +1
We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC sa…
physics.chem-ph2019★ 1 cited
An Auxiliary-Field Quantum Monte Carlo Perspective on the Ground State of the Dense Uniform Electron Gas: An Investigation with Hartree-Fock Trial Wavefunctions
Joonho Lee, Fionn D. Malone, Miguel A. Morales
We assess the utility of Hartree-Fock (HF) trial wavefunctions in performing phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) on the uniform electron gas (UEG) model. The c…