Local density fitting applied to second order propagator equations for core electron binding energies
| Autor: | Roberto Flores-Moreno, José A. Guerrero-Cruz, J.D.J. Villalobos-Castro, Bernardo Zuniga-Gutierrez |
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| Rok vydání: | 2018 |
| Předmět: |
010304 chemical physics
Chemistry Binding energy Order (ring theory) Propagator Electron Auxiliary function 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Transformation (function) Core electron Quantum electrodynamics 0103 physical sciences Electric potential Physical and Theoretical Chemistry |
| Zdroj: | Computational and Theoretical Chemistry. :29-33 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2018.05.014 |
| Popis: | The second order electron propagator equations were combined with the local density fitting theory. Our equations require only the calculation of analytical three-center electron repulsion integrals. The same set of auxiliary functions employed for the variational fitting of the Coulomb potential are also used for the evaluation of the self–energy in the propagator calculation. Taking advantage of an efficient Hartree-Fock reference, the resulting implementation has been efficient in the calculation of second order electron propagator energies, especially for core particles. We also show that Almlof transformation can not be directly applied to propagator equations without further considerations. |
| Databáze: | OpenAIRE |
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