A Density Functional Theory for the Average Electron Energy
Journal article, 2023

A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well-known downside of conventional Kohn-Sham (KS) DFT: that electronic energies have but tenuous connections to physical quantities. Calculated average electron energies are close to experimental ionization potentials (IPs) in one-electron systems, demonstrating a surprisingly small effect of self-interaction and other exchange-correlation errors in established DFT methods. Remarkable agreement with ab initio quantum mechanical calculations of multielectron systems is demonstrated using several flavors of DFT, and we argue for the use of the average electron energy as a design criterion for density functional approximations.

Author

Stefano Racioppi

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Phalgun Lolur

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Per Hyldgaard

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Martin Rahm

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Journal of Chemical Theory and Computation

1549-9618 (ISSN) 1549-9626 (eISSN)

Vol. 19 3 799-807

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Subject Categories

Other Physics Topics

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1021/acs.jctc.2c00899

PubMed

36693279

More information

Latest update

3/15/2023