On a possibility to develop a full-potential orbital-free modeling approach

V. G. Zavodinskу ; O. A. Gorkusha

Nanosistemy: fizika, himiâ, matematika, Tome 10 (2019) no. 4, pp. 402-409.

Résumé

We studied a principal opportunity to develop a full-potential orbital-free method for modeling of multi-atomic systems using results of Kohn-Sham calculations for single atoms. We have obtained equilibrium bond lengths and binding energies for homoatomic dimers Li$_{2}$, Be$_{2}$, B$_{2}$, C$_{2}$, N$_{2}$, O$_{2}$, F$_{2}$, Na$_{2}$, Mg$_{2}$, Al$_{2}$, Si$_{2}$, P$_{2}$, S$_{2}$, and Cl$_{2}$ as well as for heteroatomic dimers CSi, CB, CN, CO, SiO, NO, AlO, AlC, and NaCl. We analyzed our results and concluded that they are coordinated with experimental data not worse, than the results received by means of full-electrons calculations by the Kohn-Sham method.

Détail

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