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Density Functional Theory of Coulombic Excited States Based on Nodal Variational Principle
The density functional theory developed earlier for Coulombic excited states is reconsidered using the nodal variational principle. It is much easier to solve the Kohn–Sham equations, because only the correct number of nodes of the orbitals should be insured instead of the orthogonality.
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| Published in: | Computation 2021-08, Vol.9 (8), p.93 |
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| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c385t-e391682cf6577879c9ca0ef685aeb16b5cba41553d793b0e094612809c2988cc3 |
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| cites | cdi_FETCH-LOGICAL-c385t-e391682cf6577879c9ca0ef685aeb16b5cba41553d793b0e094612809c2988cc3 |
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| container_issue | 8 |
| container_start_page | 93 |
| container_title | Computation |
| container_volume | 9 |
| creator | Nagy, Ágnes |
| description | The density functional theory developed earlier for Coulombic excited states is reconsidered using the nodal variational principle. It is much easier to solve the Kohn–Sham equations, because only the correct number of nodes of the orbitals should be insured instead of the orthogonality. |
| doi_str_mv | 10.3390/computation9080093 |
| format | article |
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| ispartof | Computation, 2021-08, Vol.9 (8), p.93 |
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| language | eng |
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| subjects | Coulomb systems Density functional theory Energy Excitation excited states nodal variational principle Orthogonality |
| title | Density Functional Theory of Coulombic Excited States Based on Nodal Variational Principle |
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