Sum-rules of the response potential in the strongly-interacting limit of DFT
| Autor: | Klaas J. H. Giesbertz, Paola Gori-Giorgi, Sara Giarrusso |
|---|---|
| Přispěvatelé: | Theoretical Chemistry, AIMMS |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Solid-state physics
Band gap Complex system FOS: Physical sciences 01 natural sciences Condensed Matter - Strongly Correlated Electrons Simple (abstract algebra) Quantum mechanics Physics - Chemical Physics 0103 physical sciences SDG 7 - Affordable and Clean Energy Limit (mathematics) 010306 general physics Chemical Physics (physics.chem-ph) Physics Quantum Physics Strongly Correlated Electrons (cond-mat.str-el) 010304 chemical physics Condensed Matter Physics Electronic Optical and Magnetic Materials Density functional theory Sum rule in quantum mechanics Quantum Physics (quant-ph) Excitation |
| Zdroj: | The European Physical Journal B Giarrusso, S, Gori-Giorgi, P & Giesbertz, K J H 2018, ' Sum-rules of the response potential in the strongly-interacting limit of DFT ', European Physical Journal B, vol. 91, 186, pp. 1-6 . https://doi.org/10.1140/epjb/e2018-90301-8 European Physical Journal B, 91:186, 1-6. Springer New York |
| ISSN: | 1434-6028 |
| Popis: | The response part of the exchange-correlation potential of Kohn-Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule. 7 pages |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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