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Bulletin of the American Physical Society

Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo

Hayley Petras, Sai Kumar Ramadugu, James J. Shepherd

Published Mar 4, 2020• 0 citations
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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 Petras, Sai Kumar Ramadugu, Fionn D. Malone +1 more

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 2 O, and H 10 at near-equilibrium and stretched geometries. We find that, for Be and H 2 O, i-DMQMC delivers energies with submillihartree accuracy when compared with finite temperature FCI. For H 2 O and both geometries of H 10, 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.

Journal of Chemical Theory and Computation•Jan 16, 2020•14 citations

Using density matrix quantum Monte Carlo for calculating exact-on-average energies for ab-initio Hamiltonians in a finite basis set

Hayley Petras, Sai Kumar Ramadugu, Fionn D. Malone +1 more

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 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. By way of exploring the applicability of i-DMQMC for molecular systems, we choose to study a recently developed test set by Rubenstein and coworkers: Be, H2O, and H10 at near-equilibrium and stretched geometries. We find that, for Be and H2O, i-DMQMC delivers energies which are sub-millihartree 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 is an estimate of the difference in canonical versus grand canonical energies. We close with a discussion of simulation parameters (initiator error and different basis sets) and by showing energy difference calculations in the form of specific heat capacity and ionization potential calculations.

arXiv:1912.00889•Dec 2, 2019•1 citation
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 2 O, and H 10 at near-equilibrium and stretched geometries. We find that, for Be and H 2 O, i-DMQMC delivers energies with submillihartree accuracy when compared with finite temperature FCI. For H 2 O and both geometries of H 10, 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.
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 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. By way of exploring the applicability of i-DMQMC for molecular systems, we choose to study a recently developed test set by Rubenstein and coworkers: Be, H2O, and H10 at near-equilibrium and stretched geometries. We find that, for Be and H2O, i-DMQMC delivers energies which are sub-millihartree 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 is an estimate of the difference in canonical versus grand canonical energies. We close with a discussion of simulation parameters (initiator error and different basis sets) and by showing energy difference calculations in the form of specific heat capacity and ionization potential calculations.