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

Authors

  • 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

Keywords:

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

Abstract

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.

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IInternational Journal of Scientific Research in Computer Science, Engineering and Information Technology

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Published

2018-09-30

Issue

Volume 3, Issue 7, September-October-2018

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Research Articles

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How to Cite

[1]
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.