Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set

Petras, Hayley R.; Ramadugu, Sai Kumar; Malone, Fionn D.; Shepherd, James J.

doi:10.1021/acs.jctc.9b01080

Title: Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set

Journal Article · 16 January 2020 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.9b01080 · OSTI ID:1631089

Petras, Hayley R. ^[1]; Ramadugu, Sai Kumar ^[1];

^[2];

^[1]

Univ. of Iowa, Iowa City, IA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a variety of atoms and molecules in vacuum. i-DMQMC samples the exact density matrix of a Hamiltonian at finite temperature and combines the accuracy of full configuration interaction quantum Monte Carlo (FCIQMC)—full configuration interaction (FCI) or exact energies in a finite basis set—with finite temperature. In order to explore the applicability of i-DMQMC for molecular systems, we choose to study a recently developed test set by Rubenstein and co-workers: Be, H_2O, and H₁₀ at near-equilibrium and stretched geometries. We find that, for Be and H₂O, i-DMQMC delivers energies with submillihartree accuracy when compared with finite temperature FCI. For H₂O and both geometries of H₁₀, we examine the difference between FT-AFQMC and i-DMQMC, which, in turn, estimates the difference in canonical versus grand canonical energies. We close with two discussions: one of simulation settings (initiator error, the interaction picture, and different basis sets), and another of energy difference calculations in the form of specific heat capacity and ionization potential calculations.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1631089

Report Number(s):: LLNL-JRNL--807360; 1010906

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 2 Vol. 16; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set

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