Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo

Krogel, Jaron; Reboredo, Fernando A.

doi:10.1063/5.0016778

Title: Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo

Journal Article · Thu Sep 10 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0016778· OSTI ID:1810018

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

An accurate treatment of effective core potentials (ECPs) requires care in continuum quantum Monte Carlo (QMC) methods. While most QMC studies have settled on the use of familiar non-local (NL) pseudopotentials with additional localization approximations, these approaches have been shown to result in moderate residual errors for some classes of molecular and solid state applications. In this work, we revisit an idea proposed early in the history of QMC ECPs that does not require localization approximations, namely, a differential class of potentials referred to as pseudo-Hamiltonians. We propose to hybridize NL potentials and pseudo-Hamiltonians to reduce residual non-locality of existing potentials. We derive an approach to recast pseudopotentials for 3d elements as hybrid pseudo-Hamiltonians with optimally reduced NL energy. We demonstrate the fidelity of the hybrid potentials by studying atomic ionization potentials of Ti and Fe and the binding properties of TiO and FeO molecules with diffusion Monte Carlo (DMC). We show that localization errors have been reduced relative to potentials with the same NL channels for Sc–Zn by considering the DMC energy change with respect to the choice of approximate localization. While localization error decreases proportionate to the reduced NL energy without a Jastrow, with a Jastrow, the degree of reduction decreases at higher filling of the d-shell. Our results suggest that a subset of existing ECPs may be recast in this hybrid form to reduce the DMC localization error. They also point to the prospect of further reducing this error by generating ECPs within this hybrid form from the start.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1810018

Alternate ID(s):: OSTI ID: 1659351

Journal Information:: Journal of Chemical Physics, Vol. 153, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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