From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach-Reference-Cited by-同舟云学术

From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach

Published:2017 Issue:24 Volume:19 Page:15639-15656
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Baerends E. J.¹²³⁴^ORCID

Affiliation:

1. Section Theoretical Chemistry

2. Vrije Universiteit

3. Amsterdam

4. The Netherlands

Abstract

The upshift Δ of the level at the bottom of the conduction band (the LUMO) from the neutral N-electron crystal to the negative N + 1 system, and therefore the fundamental gap ε_LUMO(N + 1) − ε_HOMO(N) = I − A, can be calculated simply and cheaply from the response part of v_xc.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP02123B

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5. The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules

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