V. G. Zavodinskу, O. A. Gorkusha, “Full-electron orbital-free modeling method for atomic systems: the first step”, Comp. nanotechnol., 2019, Volume 6, Issue 3,Pages <nobr>80

05.13.00 INFORMATICS, COMPUTER FACILITIES AND MANAGEMENT
05.13.18 MATHEMATICAL MODELING, NUMERICAL METHODS AND COMPLEX PROGRAMS

Full-electron orbital-free modeling method for atomic systems: the first step

V. G. Zavodinskу^a, O. A. Gorkusha^b

^a Institute for Materials Science of the Russian Academy of Sciences
^b Khabarovsk Department of Institute of Applied Mathematics of the Russian Academy of Sciences

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 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 C$_3$, C$_{24}$ and C$_{60}$ systems in good accordance to other theoretical and experimental data.

Keywords: quantummodeling, density functional theory, orbital-free approach, kinetic fuctional.

DOI: 10.33693/2313-223X-2019-6-3-80-85