On the minimization of the energy of a free-electron gas with constrained density function
Bokanowski, Olivier ; Schindler, Ian ; Zidani, Hasnaa
HAL, hal-00982466 / Harvested from HAL
One of the aims of density functional theory is to obtain properties of (ground) states of large systems, in particular their energy, by solving a nonlinear equation, involving only the parameters of a single electron. The oldest such theory is the Thomas-Fermi approach. Major developments are due to Hohenberg, Kohn and Sham in the mid-1960s and the present article discusses an approximate nonlinear equation arising within the context of the Kohn-Sham approach [P. Hohenberg and W. Kohn, Phys. Rev. (2) 136 (1964), B864-B871; MR0180312 (31 #4547); W. Kohn and L. J. Sham, Phys. Rev. (2) 140 (1965), A1133-A1138; MR0189732 (32 #7154)]. It is connected to the exchange contribution to the Kohn-Sham functional. The latter arises from taking into account the Fermi-Dirac statistics and complicates the application of a variational procedure significantly. Thus it is often replaced by an approximate term and the authors discuss the existence of a solution for this situation. They make a few physically reasonable assumptions and are then able to demonstrate the existence of a proper solution.
Publié le : 1999-07-04
Classification:  [MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP]
@article{hal-00982466,
     author = {Bokanowski, Olivier and Schindler, Ian and Zidani, Hasnaa},
     title = {On the minimization of the energy of a free-electron gas with constrained density function},
     journal = {HAL},
     volume = {1999},
     number = {0},
     year = {1999},
     language = {en},
     url = {http://dml.mathdoc.fr/item/hal-00982466}
}
Bokanowski, Olivier; Schindler, Ian; Zidani, Hasnaa. On the minimization of the energy of a free-electron gas with constrained density function. HAL, Tome 1999 (1999) no. 0, . http://gdmltest.u-ga.fr/item/hal-00982466/