FULL-ELECTRON ORBITAL-FREE MODELING METHOD FOR ATOMIC SYSTEMS: THE FIRST STEP


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Abstract

We studied an 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 dimers Li2, Be2, B2, C2, N2, O2, F2, Na2, Mg2, Al2, Si2, P2, S2 & Cl2, as well as for C3, C24 and C60 systems in good accordance to other theoretical and experimental data.

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About the authors

Victor Grigor’evich Zavodinsky

Institute for Materials Science of the Russian Academy of Sciences

Email: vzavod@mail.ru
Ph.D, professor; leader-researcher Khabarovsk, Russian Federation

Olga Alexandrovna Gorkusha

Khabarovsk Department of Institute of Applied Mathematics of the Russian Academy of Sciences

Email: o_garok@rambler.ru
Ph.D, doctor; senior researcher Khabarovsk, Russian Federation

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