10-4310-MAA-2016-v23-n3-a4.pdf (320.77 kB)
Minimizers for open-shell, spin-polarised Kohn–Sham equations for non-relativistic and quasi-relativistic molecular systems
journal contribution
posted on 2023-06-09, 04:38 authored by C Argaez, Michael MelgaardMichael MelgaardWe study the open-shell, spin-polarized Kohn-Sham models for non-relativistic and quasi-relativistic N-electron Coulomb systems, that is, systems where the kinetic energy of the electrons is given by either the non-relativistic operator -?xn or the quasi-relativistic operator v-a-²?xn + a-4 - a-². For standard and extended Kohn-Sham models in the local density approximation, we prove existence of a ground state (or minimizer) provided that the total charge Ztot of K nuclei is greater than N - 1. For the quasi-relativistic setting we also need that Ztot is smaller than a critical charge Zc = 2a-¹p-¹.
History
Publication status
- Published
File Version
- Published version
Journal
Methods and Applications of AnalysisISSN
1073-2772Publisher
International PressExternal DOI
Issue
3Volume
23Page range
269-292Department affiliated with
- Mathematics Publications
Research groups affiliated with
- Analysis and Partial Differential Equations Research Group Publications
Full text available
- Yes
Peer reviewed?
- Yes