Geodesic
A discrete approach for solving the variation problem of the density functional theory in real space
Čebyševskij sbornik, Tome 21 (2020) no. 4, pp. 72-84

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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.
Keywords: orbital-free, density functional, GGA-potential. 
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     author = {V. G. Zavodinsk{\cyru} and O. A. Gorkusha},
     title = {A discrete approach for solving the variation problem of the density functional theory in real space},
     journal = {\v{C}eby\v{s}evskij sbornik},
     pages = {72--84},
     publisher = {mathdoc},
     volume = {21},
     number = {4},
     year = {2020},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/CHEB_2020_21_4_a7/}
}
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V. G. Zavodinskу; O. A. Gorkusha. A discrete approach for solving the variation problem of the density functional theory in real space. Čebyševskij sbornik, Tome 21 (2020) no. 4, pp. 72-84. http://geodesic.mathdoc.fr/item/CHEB_2020_21_4_a7/