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

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

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