A Density Functional Theory for the Average Electron Energy-Reference-Cited by-同舟云学术

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A Density Functional Theory for the Average Electron Energy

Published:2023-01-24 Issue:3 Volume:19 Page:799-807
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Racioppi Stefano^ORCID,Lolur Phalgun,Hyldgaard Per^ORCID,Rahm Martin^ORCID

Funder

Vetenskapsrådet

Chalmers Tekniska Högskola

Carl Tryggers Stiftelse för Vetenskaplig Forskning

Stiftelsen för Strategisk Forskning

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00899

Reference80 articles.

1. Self-interaction correction to density-functional approximations for many-electron systems

2. Insights into Current Limitations of Density Functional Theory

3. One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation

4. Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials

5. Proof that∂E∂ni=εin density-functional theory

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