Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional-Reference-Cited by-同舟云学术

Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional

Published:2020 Issue:29 Volume:22 Page:16467-16481
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kronik Leeor¹²³⁴^ORCID,Kümmel Stephan⁵⁶⁷⁸^ORCID

Affiliation:

1. Department of Materials and Interfaces

2. Weizmann Institute of Science

3. Rehovoth 76100

4. Israel

5. Theoretical Physics IV

6. University of Bayreuth

7. 95440 Bayreuth

8. Germany

Abstract

Three properties of the exact energy functional of DFT are important in general and for spectroscopy in particular, but are not necessarily obeyed by approximate functionals. We explain what they are, why they are important, and how they are related yet inequivalent.

Funder

Deutsche Forschungsgemeinschaft

Israel Science Foundation

Elitenetzwerk Bayern

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02564J

Reference201 articles.

1. R. G. Parr and W.Yang , Density Functional Theory of Atoms and Molecules , Oxford University Press , New York , 1989

2. E. K. U. Gross and R. M.Dreizler , Density Functional Theory , Plenum Press , New York , 1990

3. W. Koch and M. C.Holthausen , A Chemist's Guide to Density Functional Theory , Wiley-VCH , Weinheim , 2001

4. Density Functionals for Non-relativistic Coulomb Systems in the New Century , ed. C. Fiolhais , F. Nogueira and M. A. L. Marques , Springer , Berlin , 2003

5. D. Sholl and J. A.Steckel , Density Functional Theory: A Practical Introduction , Wiley-VCH , Weinheim , 2009

Cited by 37 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals;Physical Review Materials;2023-12-05

2. Computational study on the adsorption of small molecules to surface-supported Ni-porphyrins;Inorganica Chimica Acta;2023-12

3. Spin state and magnetic coupling in polynuclear Ni(II) complexes from density functional theory: is there an optimal amount of Fock exchange?;The Journal of Chemical Physics;2023-10-17

4. Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules;Journal of Chemical Theory and Computation;2023-09-20

5. Range-separated hybrid functionals for accurate prediction of band gaps of extended systems;npj Computational Materials;2023-06-21