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

Bousiadi, Sofia; Gidopoulos, Nikitas I.; Lathiotakis, Nektarios N.

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Authors

Sofia Bousiadi

Nektarios N. Lathiotakis



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. This work builds upon the method of [Callow et al., J. Chem. Phys., 2020, 152, 164114.] and differs in the expansion of the screening density in orbital basis element products instead of basis functions of an additional auxiliary set. We demonstrated the method by applying it to densities from DFT, Hartree–Fock, CAS-SCF and RDMFT calculations. For RDMFT, we demonstrate that density inversion offers a viable single-particle description by comparing the ionization potentials for atomic and molecular systems to the corresponding experimental values. Finally, we show that with the present method, accurate correlation potentials can be obtained from the inversion of accurate densities.

Citation

Bousiadi, S., Gidopoulos, N. I., & Lathiotakis, N. N. (2022). Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT. Physical Chemistry Chemical Physics, 24(32), 19279-19286. https://doi.org/10.1039/d2cp01866g

Journal Article Type Article
Acceptance Date Jul 21, 2022
Online Publication Date Jul 28, 2022
Publication Date Aug 28, 2022
Deposit Date Aug 5, 2022
Publicly Available Date Jul 29, 2023
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 24
Issue 32
Pages 19279-19286
DOI https://doi.org/10.1039/d2cp01866g
Public URL https://durham-repository.worktribe.com/output/1194833

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