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Minimizers for open-shell, spin-polarised Kohn–Sham equations for non-relativistic and quasi-relativistic molecular systems

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posted on 2023-06-09, 04:38 authored by C Argaez, Michael MelgaardMichael Melgaard
We 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 Analysis

ISSN

1073-2772

Publisher

International Press

Issue

3

Volume

23

Page range

269-292

Department affiliated with

  • Mathematics Publications

Research groups affiliated with

  • Analysis and Partial Differential Equations Research Group Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2017-01-11

First Open Access (FOA) Date

2018-01-16

First Compliant Deposit (FCD) Date

2017-01-11

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