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

Argaez, C and Melgaard, M (2016) Minimizers for open-shell, spin-polarised Kohn–Sham equations for non-relativistic and quasi-relativistic molecular systems. Methods and Applications of Analysis, 23 (3). pp. 269-292. ISSN 1073-2772

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Abstract

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 −Δxn or the quasi-relativistic operator √−α−²Δxn + α−4 − α−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 = 2α−¹π−¹.

Item Type: Article
Schools and Departments: School of Mathematical and Physical Sciences > Mathematics
Research Centres and Groups: Analysis and Partial Differential Equations Research Group
Subjects: Q Science > QA Mathematics
Depositing User: Richard Chambers
Date Deposited: 11 Jan 2017 16:53
Last Modified: 08 Mar 2017 06:18
URI: http://sro.sussex.ac.uk/id/eprint/66117

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