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001-es BibID:	BIBFORM123140
Első szerző:	Nagy Ágnes (fizikus)
Cím:	Density functional theory from spherically symmetric densities: Ground and excited states of Coulomb systems / Á. Nagy
Dátum:	2024
ISSN:	0021-9606
Megjegyzések:	Recently, Theophilou [J. Chem. Phys. 149, 074104 (2018)] proposed a peculiar version of the density functional theory by showing that the set of spherical averages of the density around the nuclei determines uniquely the external potential in atoms, molecules, and solids. Here, this novel theory is extended to individual excited states. The generalization is based on the method developed in the series of papers by Ayers, Levy, and Nagy [Phys. Rev. A 85, 042518 (2012)]. Generalized Hohenberg?Kohn theorems are proved to the set of spherically symmetric densities using constrained search. A universal variational functional for the sum of the kinetic and electron-electron repulsion energies is constructed. The functional is appropriate for the ground state and all bound excited states. Euler equations and Kohn-Sham equations for the set are derived. The Euler equations can be rewritten as Schrödinger-like equations for the square root of the radial densities, and the effective potentials in them can be expressed in terms of wave function expectation values. The Hartree plus exchange-correlation potentials can be given by the difference of the interacting and the non-interacting effective potentials.
Tárgyszavak:	Természettudományok Fizikai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk Density functional theory, Exchange correlation functionals, Hohenberg Kohn theorem, Kohn-Sham equation, Excited states, Kato's cusp condition
Megjelenés:	Journal Of Chemical Physics. - 161 : 4 (2024), p.1-21. -
Pályázati támogatás:	University of Debrecen Program for Scientific Publication Egyéb
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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