Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT-Reference-Cited by-同舟云学术

Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT

Published:2022 Issue:32 Volume:24 Page:19279-19286
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bousiadi Sofia¹²^ORCID,Gidopoulos Nikitas I.³^ORCID,Lathiotakis Nektarios N.¹^ORCID

Affiliation:

1. Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, GR-11635 Athens, Greece

2. Faculty of Physics, National and Kapodistrian University of Athens, Panepistimiopolis, Zografos, Athens 157 84, Greece

3. Department of Physics, Durham University, South Road, Durham, DH1 3LE, UK

Abstract

A density inversion method is presented, to obtain the constrained, optimal, local potential that has a prescribed asymptotic behaviour and reproduces optimally any given ground-state electronic density.

Funder

Hellenic Foundation for Research and Innovation

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/D2CP01866G

Reference58 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Inhomogeneous Electron Gas

3. Determination of Kohn–Sham effective potentials from electron densities using the differential virial theorem

4. Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms

5. Exchange-correlation potential with correct asymptotic behavior

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