High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Bennett, Chandler; Reboredo, Fernando A.; Mitas, Lubos; Krogel, Jaron

doi:10.1021/acs.jctc.1c00992

Title: High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Journal Article · Mon Jan 10 00:00:00 EST 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c00992· OSTI ID:1842606

^[1];

^[1]; Mitas, Lubos ^[2];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
North Carolina State Univ., Raleigh, NC (United States)

Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown that the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known as pseudo-Hamiltonians, can be constructed for the 3d transition metal atoms, entirely removing the need for any localization scheme in the DMC projector. As a proof of principle, we demonstrate the approach for the case of Co. In order to minimize errors in the pseudo-Hamiltonian at the many-body level, we generalize the recently proposed correlation-consistent pseudopotential generation scheme to successively close semilocal representations of the differential potentials. Our generation scheme successfully produces potentials tailored specifically for real space projector quantum Monte Carlo methods with low error at the many-body level, i.e., with many-body scattering properties very close to relativistic all-electron results. In particular, we show that the agreement with respect to atomic and molecular quantities reach chemical accuracy in many cases-on par with the most accurate semilocal pseudopotentials available. Further, our pseudo-Hamiltonian generation scheme utilizes standard quantum chemistry codes designed only to work with semilocal pseudopotentials, enabling straightforward generation of pseudo-Hamiltonians for additional elements in future works.

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1842606

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 2; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Pseudopotentials
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Title: High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

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