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Symmetry breaking in the self-consisten Kohn-Sham equations

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: E. Prodan

Editorial: J. Phys. A: Math. and General, 38, p.5647-5657, 2005.

Rezumat:

The Kohn-Sham (KS) equations determine, in a self-consistent way, the particle density of an interacting fermion system at thermal equilibrium. We consider a situation when the KS equations are known to have a unique solution at high temperatures and that this solution is a uniform particle density. We prove that, at zero temperature, there are stable solutions that are not uniform. We provide the general principles behind this phenomenon, namely the conditions when it can be observed and how to construct these non-uniform solutions. Two concrete examples are provided, including fermions on the sphere which are shown to crystallize in a structure that resembles the C-60 molecule.

Cuvinte cheie: crystallization, symmetry breaking, DFT