150 citations · 1.2k across the 28 of their papers we have counts for
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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…
An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
Tina N Mihm, Alexandra R. McIsaac, James J. Shepherd
We explore an alternative to twist averaging in order to obtain more cost-effective and accurate extrapolations to the thermodynamic limit (TDL) for coupled cluster doubles (CCD) c…
Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo
Hayley R. Petras, Daniel Graham, Sai Kumar Ramadugu +2
In common with many high-accuracy electronic structure methods, the initiator adaptation of full configuration interaction quantum Monte Carlo (i-FCIQMC) has difficulty treating re…