Many-body electronic structure of LaScO3 by real-space quantum Monte Carlo

Melton, Cody A.; Mitas, Lubos

doi:10.1103/physrevb.102.045103

Title: Many-body electronic structure of LaScO₃ by real-space quantum Monte Carlo

Journal Article · Wed Jul 01 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.045103· OSTI ID:1639058

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

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
North Carolina State Univ., Raleigh, NC (United States)

We present real space quantum Monte Carlo (QMC) calculations of the scandate LaSc0₃ that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from DFT and GW methods when compared with existing experimental data. Besides calculating an accurate QMC band gap corrected for supercell size biases and in agreement with numerous experiments, we also predict the cohesive energy of the crystal using the standard fixed-node QMC without any empirical or non-variational parameters. We show that promotion (optical) gap and fundamental gap agree with each other illustrating a clear absence of significant excitonic effects in the ideal crystal. We obtained these results in perfect consistency in two independent tracks that employ different basis sets (plane wave vs. localized gaussians), different codes for generating orbitals (QUANTUM ESPRESSO vs. CRYSTAL), different QMC codes (QMCPACK vs. QWALK) and different high-accuracy pseudopotentials (ccECPs vs. Troullier-Martins) presenting the maturity and consistency of QMC methodology and tools for studies of strongly correlated problems.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; AC05-00OR22725

OSTI ID:: 1639058

Alternate ID(s):: OSTI ID: 1712719

Report Number(s):: SAND2020-6244J; 2469-9969; 686770; TRN: US2201838

Journal Information:: Physical Review B, Vol. 102, Issue 4; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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Title: Many-body electronic structure of LaScO₃ by real-space quantum Monte Carlo