Title | Evidence of physical reality in the Kohn-Sham potential: The case of atomic Ne |
Publication Type | Journal Article |
Year of Publication | 1998 |
Authors | Al-Sharif AI, Resta R, Umrigar CJ |
Journal | Phys. Rev. A |
Volume | 57 |
Pagination | 2466-2469 |
Date Published | Apr |
ISSN | 1050-2947 |
Abstract | There is no simple and rigorous relationship between the Kohn-Sham (KS) potential and the genuine excited states of a system. Here we analyze the spectrum of a very accurate KS potential for atomic Ne, and we show, through a quantum-defect analysis, that its highest Rydberg states are in surprisingly good agreement with the corresponding atomic excitations. This indicates that the KS potential is a very accurate approximation of the effective optical potential ``felt{''} by an electron which orbits semiclassically far away in the field of the daughter cation. |
DOI | 10.1103/PhysRevA.57.2466 |
Investigating Quantum Monte Carlo, Electronic Structure Theory