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Local hybrid density functional for interfaces

Authors: P. Borlido, M.A.L. Marques, and S. Botti

Ref.: J. Chem. Theory Comput. 14, 939-947 (2018)

Abstract: Hybrid functionals in density functional theory are becoming the state-of-the-art for the calculation of electronic properties of solids. The key of their performance is the way in which an amount of Fock exchange is mixed with semi-local exchange-correlation functionals. We propose here a local mixing dependent on the density alone, extending the results of a previously reported functional [Phys. Rev. B 83, 035119 (2011)] to enable accurate calculations for interfaces and nanostructures. We verify that this hybrid functional has the potential to yield results of comparable quality as GW for band alignments and defects energy levels at interfaces, at the reduced cost of a hybrid density functional. This is possible as the form of the mixing is derived from GW theory, accounting for the electronic screening through its dependence on a density estimator of the local dielectric function. In contrast with other recent self-consistent schemes for the mixing parameter, our approach does not require to calculate the dielectric function and therefore it leads to a negligible increase of the computation time.

Citations: 16 (Google scholar)

DOI: 10.1021/acs.jctc.7b00853

URL: pubs.acs.org

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Bibtex:

@article{Borlido_2018,
	doi = {10.1021/acs.jctc.7b00853},
	url = {https://doi.org/10.1021%2Facs.jctc.7b00853},
	year = 2018,
	month = {jan},
	publisher = {American Chemical Society ({ACS})},
	volume = {14},
	number = {2},
	pages = {939--947},
	author = {Pedro Borlido and Miguel A. L. Marques and Silvana Botti},
	title = {Local Hybrid Density Functional for Interfaces},
	journal = {Journal of Chemical Theory and Computation}
}