dorsal/arxiv
View SchemaAccurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations
| Authors | A. Hellman, M. Slabanja |
|---|---|
| Categories | |
| ArXiv ID | physics/0412013 |
| URL | https://arxiv.org/abs/physics/0412013 |
Abstract
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration self-consistent field method to obtain the same states. The overall good agreement between the calculated ground and excited potential-energy surfaces speaks promising for the computationally simple $\Delta$self-consistent field method.
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"date_created": "2026-03-02T18:00:53.816000Z",
"date_modified": "2026-03-02T18:00:53.816000Z",
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"record": {
"abstract": "Use of density-functional theory in a $\\Delta$self-consistent field framework\nresult in both the ground- and two lowest electronicly excited states of the\nNaCl and LiCl. The accuracy of this method is confirmed using a\nmulti-configuration self-consistent field method to obtain the same states. The\noverall good agreement between the calculated ground and excited\npotential-energy surfaces speaks promising for the computationally simple\n$\\Delta$self-consistent field method.",
"arxiv_id": "physics/0412013",
"authors": [
"A. Hellman",
"M. Slabanja"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"title": "Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations",
"url": "https://arxiv.org/abs/physics/0412013"
},
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