Quadratically convergent algorithm for fractional occupation numbers

Eric Cancès (1, 2) , K.N. Kudin , Gustavo Scuseria (3) , Gabriel Turinici (4)

1 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
2 MICMAC - Methods and engineering of multiscale computing from atom to continuum
3 Department of Chemistry
4 CEREMADE - CEntre de REcherches en MAthématiques de la DEcision

The numerical solution of the electronic structure problem in Kohn-Sham density functional theory may in certain cases yield fractional occupancy of the single-particle orbitals. In this paper, we propose a quadratically convergent approach for simultaneous optimization of orbitals and occupancies in systems with fractional occupation numbers (FONs). The starting guess for orbitals and FONs is obtained via the relaxed constraint algorithm. Numerical results are presented for benchmark cases. © 2003 American Institute of Physics

Mots clés: density functional theory; convergence of numerical methods; optimisation; orbital calculations

Domaines: Analyse numérique [math.NA]

Eric Cancès, K.N. Kudin, Gustavo Scuseria, Gabriel Turinici. Quadratically convergent algorithm for fractional occupation numbers. Journal of Chemical Physics, 2003, 118, pp.5364. ⟨10.1063/1.1555125⟩. ⟨hal-00798419⟩