Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Zhan, Jiawei; Govoni, Marco; Galli, Giulia

doi:10.1021/acs.jctc.3c00580

Title: Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Journal Article · 16 August 2023 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.3c00580 · OSTI ID:2433841

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Univ. of Chicago, IL (United States)
Univ. of Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); University of Modena and Reggio Emilia (Italy)
Univ. of Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Electronic structure calculations based on density functional theory (DFT) have successfully predicted numerous ground-state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the literature, including semilocal and hybrid functionals, are often inaccurate to describe the electronic properties of heterogeneous solids, especially systems composed of building blocks with large dielectric mismatch. Here, in this study, we present a dielectric-dependent range-separated hybrid functional, screened-exchange range-separated hybrid (SE-RSH), for the investigation of heterogeneous materials. We define a spatially dependent fraction of exact exchange inspired by the static Coulomb-hole and screened-exchange (COHSEX) approximation used in many-body perturbation theory, and we show that the proposed functional accurately predicts the electronic structure of several nonmetallic interfaces, three- and two-dimensional, pristine, and defective solids and nanoparticles.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2433841

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 17 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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