Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules-Reference-Cited by-同舟云学术

Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules

Published:2022 Issue:21 Volume:24 Page:12745-12766
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Baerends E. J.¹^ORCID

Affiliation:

1. Vrije Universiteit, Amsterdam, The Netherlands

Abstract

Objections are raised against the straight-line behavior of the energy for fractional electron number and its basis in thermodynamical (grand canonical ensemble) considerations. It is not “the exact DFT for noninteger electron systems”.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01585D

Reference97 articles.

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