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Density functionals for coulomb systems
Abstract
This paper has three aims: (i) To discuss some of the mathematical connections between N‐particle wave functions ψ and their single‐particle densities ρ (x). (ii) To establish some of the mathematical underpinnings of “universal density functional” theory for the ground state energy as begun by Hohenberg and Kohn. We show that the HK functional is not defined for all ρ and we present several ways around this difficulty. Several less obvious problems remain, however. (iii) Since the functional mentioned above is not computable, we review examples of explicit functionals that have the virtue of yielding rigorous bounds to the energy.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Marques, M. A. L., & Gross, E. K. U. (2004) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.55.091602.094449 · Cited by 1,628
Ayers, P. W., & Parr, R. G. (2000) · Journal of the American Chemical Society · doi:10.1021/ja9924039 · Cited by 934
Conceptual density functional theory: status, prospects, issues
Geerlings, P., Chamorro, E., Chattaraj, P. K., De Proft, F., Gázquez, J. L., Liu, S., Morell, C., Toro-Labbé, A., Vela, A., & Ayers, P. (2020) · Theoretical Chemistry Accounts · doi:10.1007/s00214-020-2546-7 · Cited by 459
Density functional theory: An introduction
Argaman, N., & Makov, G. (2000) · American Journal of Physics · doi:10.1119/1.19375 · Cited by 375
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Metadata
- Authors
- Lieb, E. H.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1983-09
- Volume
- 24
- Issue
- 3
- Pages
- 243-277
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2026275262
- Cited by
- 1,242
- References
- 1
- FWCI
- 7.95
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lieb, E. H. (1983). Density functionals for coulomb systems. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560240302
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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