Orbital-free Modelling Method for Materials Contained Atoms with D-Electrons

Authors(2) :-Victor G. Zavodinsky, Olga A. Gorkusha

On the example of the Tin and Cun clusters with n up to 4 it is shown that an orbital-free (OF) version of the density functional theory (DFT) may be used for multiatomic systems containing atoms with d-electrons. The equilibrium interatomic distances and binding energies are found close to known experimental and calculated data. The OF results for Ti-Cu dimer are in satisfactory agreement with the Kohn-Sham results.

Authors and Affiliations

Victor G. Zavodinsky
Institute for Material Science/Russian Academy of Sciences, Khabarovsk, Russia
Olga A. Gorkusha
Khabarovsk Department/Institute of Applied Mathematics/Russian Academy of Sciences, Khabarovsk, Russia

Orbital-free, Density Functional, d-atoms, Titanium, Cooper

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Publication Details

Published in : Volume 3 | Issue 7 | September-October 2018
Date of Publication : 2018-09-30
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 57-62
Manuscript Number : CSEIT1183710
Publisher : Technoscience Academy

ISSN : 2456-3307

Cite This Article :

Victor G. Zavodinsky, Olga A. Gorkusha, "Orbital-free Modelling Method for Materials Contained Atoms with D-Electrons", International Journal of Scientific Research in Computer Science, Engineering and Information Technology (IJSRCSEIT), ISSN : 2456-3307, Volume 3, Issue 7, pp.57-62, September-October-2018.
Journal URL : http://ijsrcseit.com/CSEIT1183710

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