A discrete approach for solving the variation problem of the density functional theory in real space

V. G. Zavodinskу ; O. A. Gorkusha

Čebyševskij sbornik, Tome 21 (2020) no. 4, pp. 72-84

Résumé

The author has developed a method of solving the variation problem of the density functional theory within the framework of the orbital-free approach with the generalized gradient approximation. The method is based on calculating the exchange -correlation potential using an iterative procedure. Test calculations for two-atom systems have shown that our approach allows the coupling energy of atoms and equilibrium interatomic distance in dimers to be found with about the same accuracy as the Kohn-Sham method, but much faster.

Détail

Keywords: orbital-free, density functional, GGA-potential.

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