Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory

Zhu, Tianyu; Cui, Zhi-Hao; Chan, Garnet Kin-Lic

doi:10.1021/acs.jctc.9b00934

Title: Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory

Journal Article · 08 December 2019 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.9b00934 · OSTI ID:1803262

^[1];

^[2]; Chan, Garnet Kin-Lic ^[2]

California Institute of Technology (CalTech), Pasadena, CA (United States); OSTI
California Institute of Technology (CalTech), Pasadena, CA (United States)

In this work, we present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell of atoms and for realistic quantum chemical basis sets. We avoid double counting errors by using Hartree–Fock as the low-level theory. Intrinsic and projected atomic orbitals (IAO + PAO) are chosen as the local embedding basis, facilitating numerical bath truncation. Using an efficient integral transformation and coupled-cluster Green’s function impurity solvers, we are able to handle embedded impurity problems with several hundred orbitals. We apply our ab initio DMFT approach to study a hexagonal boron nitride monolayer, crystalline silicon, and nickel oxide in the antiferromagnetic phase, with up to 104 and 78 impurity orbitals in the spin-restricted and unrestricted cluster DMFT calculations and over 100 bath orbitals. We show that our scheme produces accurate spectral functions compared to both benchmark periodic coupled-cluster computations and experimental spectra.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0018140

OSTI ID:: 1803262

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 16; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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