The sign problem in density matrix quantum Monte Carlo

Autor: Petras, Hayley R., Van Benschoten, William Z., Ramadugu, Sai Kumar, Shepherd, James J.

Density matrix quantum Monte Carlo (DMQMC) is a recently-developed method for stochastically sampling the $N$-particle thermal density matrix to obtain exact-on-average energies for model and \emph{ab initio} systems. We report a systematic numerical

Externí odkaz: http://arxiv.org/abs/2102.00080

Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo

Autor: Petras, Hayley R., Graham, Daniel, Ramadugu, Sai Kumar, Goodpaster, Jason D., Shepherd, James J.

In common with many high-accuracy electronic structure methods, the initiator adaptation of full configuration interaction quantum Monte Carlo (i-FCIQMC) has difficulty treating realistic systems with large numbers of electrons. This barrier has prev

Externí odkaz: http://arxiv.org/abs/1906.03699

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The Sign Problem in Density Matrix Quantum Monte Carlo.

Autor: Petras HR; Department of Chemistry, University of Iowa, Iowa City, Iowa 52242-1294, United States., Van Benschoten WZ; Department of Chemistry, University of Iowa, Iowa City, Iowa 52242-1294, United States., Ramadugu SK; Department of Chemistry, University of Iowa, Iowa City, Iowa 52242-1294, United States., Shepherd JJ; Department of Chemistry, University of Iowa, Iowa City, Iowa 52242-1294, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2021 Oct 12; Vol. 17 (10), pp. 6036-6052. Date of Electronic Publication: 2021 Sep 21.