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

V. G. Zavodinsky – Institute for Material Science, Tikhookeanskaya str., 153, Khabarovsk, 680042, Russia; vzavod@mail.ru
O. A. Gorkusha – Institute of Applied Mathematics, Khabarovsk Division, Dzerzhinsky, 54, Khabarovsk, 680000, Russia

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 Li2, Be2, B2, C2, N2, O2, F2, Na2, Mg2, Al2, Si2, P2, S2, and Cl2 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.

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

PACS 03.65.-w

DOI 10.17586/2220-8054-2019-10-4-402-409


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