Existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics

Björn Baumeier; Onur Çaylak; Carlo Mercuri; Mark Peletier; Georg Prokert; Wouter Scharpach

Existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics

Analysis of PDEs 2024-02-14 v3

Authors: Björn Baumeier , Onur Çaylak , Carlo Mercuri , Mark Peletier , Georg Prokert , Wouter Scharpach

Abstract

We prove existence and uniqueness of solutions to the initial-value problem associated with a class of time-dependent Kohn-Sham equations coupled with Newtonian nuclear dynamics. We consider a pure power exchange term within a generalisation of the Local Density Approximation (LDA), identifying a range of exponents for the existence and uniqueness of $H^2$ solutions to the Kohn-Sham equations.

Keywords

time-dependent Kohn-Sham equations Newtonian nuclear dynamics existence and uniqueness local density approximation pure power exchange initial-value problem

Cite

@article{arxiv.2011.10542,
  title  = {Existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics},
  author = {Björn Baumeier and Onur Çaylak and Carlo Mercuri and Mark Peletier and Georg Prokert and Wouter Scharpach},
  journal= {arXiv preprint arXiv:2011.10542},
  year   = {2024}
}

Existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics

Abstract

Keywords

Cite

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