Local Hybrid Density Functional for Interfaces

Borlido P, Marques MAL, Botti S (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Journal of Chemical Theory and Computation American Chemical Society

Book Volume: 14

Pages Range: 939-947

Journal Issue: 2

DOI: 10.1021/acs.jctc.7b00853

Abstract

Hybrid functionals are by now the state-of-the-art for the calculation of electronic properties of solids within density functional theory. The key to their performance is how a part of Fock exchange is mixed with a semilocal exchange-correlation functional. The choice of the mixing parameter is particularly critical in nonhomogeneous systems, such as an interface between two solid phases. In this work we propose a (non) local mixing function that is a functional of the electron density through an estimator of the local dielectric function. Using this mixing function to modify the PBE0 and the HSE06 hybrid functionals, we obtain band gaps and band-edge alignments at interfaces with an accuracy that is comparable to the one of the GW approximation. However, and in contrast to GW and other recent self-consistent schemes for the mixing parameter, our approach does not require the evaluation of the dielectric function and leads to a negligible increase of the computation time with respect to standard PBE0 or HSE06 hybrid calculations.

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE) Martin-Luther-Universität Halle-Wittenberg (MLU) DE Germany (DE)

How to cite

APA:

Borlido, P., Marques, M.A.L., & Botti, S. (2018). Local Hybrid Density Functional for Interfaces. Journal of Chemical Theory and Computation, 14(2), 939-947. https://doi.org/10.1021/acs.jctc.7b00853

MLA:

Borlido, Pedro, Miguel A. L. Marques, and Silvana Botti. "Local Hybrid Density Functional for Interfaces." Journal of Chemical Theory and Computation 14.2 (2018): 939-947.

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