N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization
Published inThe Journal of chemical physics, vol. 157, no. 6, p. 1-10; 064108
Publication date2022-08-14
First online date2022-08-10
Abstract
Keywords
- Density functional theory
- Electronic structure methods
- Excitation energies
- Correlation energy
- Mulliken population analysis
- Condensed matter theories and models
- Electrostatics
- Multiscale methods
- Intermolecular forces
- Variational methods
Affiliation entities
Citation (ISO format)
RICARDI, Niccolo, GONZALEZ ESPINOZA, Cristina, WESOLOWSKI, Tomasz Adam. N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization. In: The Journal of chemical physics, 2022, vol. 157, n° 6, p. 1–10. doi: 10.1063/5.0095566
Main files (1)
Article (Published version)
Identifiers
- PID : unige:180179
- DOI : 10.1063/5.0095566
- PMID : 35963737
ISSN of the journal0021-9606