1 citations · 1 across the 1 of their papers we have counts for
4 papers
Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applications
Jan Vorberger, Gabriel J. Smith, William Z. Van Benschoten +4
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to…
The sign problem in density matrix quantum Monte Carlo
Hayley R. Petras, William Z. Van Benschoten, Sai Kumar Ramadugu +1
Density matrix quantum Monte Carlo (DMQMC) is a recently-developed method for stochastically sampling the -particle thermal density matrix to obtain exact-on-average energies fo…
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…
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…