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


Дәйексөз келтіру

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Рұқсат жабық Тек жазылушылар үшін

Аннотация

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.

Толық мәтін

Рұқсат жабық

Авторлар туралы

Victor Zavodinsky

Institute for Materials Science of the Russian Academy of Sciences

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

Olga 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

Әдебиет тізімі

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