On the precision increasing in calculation of potential for the systems of interactive atoms
https://doi.org/10.22405/2226-8383-2018-19-2-
Abstract
We propose a high precision method of finding of potential for multi-atomic
quantum-mechanical tasks in real space. The method is based on dividing of electron
density and potential of a multi-atomic system into two parts. The
first part of density is found as a sum of spherical atomic
densities; the second part is a variation of density generated by
interatomic interaction. The first part of potential is formed by
the first part of density and may be calculated correctly using
simple integrals. The second part of potential is found through a
Poisson equation from the second part of density. To provide a
high precision we divided a work space into Voronoy's polyhedrons
and found the boundary conditions by means of a multi-pole
distribution of potentials formed by local densities concentrated
in these polyhedrons. Then we used double-grid approach, and fast
Fourier transformations as initial functions for iterative
solution of the Poisson's equation. We estimated accuracy of the
offered method and carried out test calculations which showed that
this method gives the accuracy several times better than accuracy
of the fast Fourier transformation.
About the Authors
Viktor Grigorievich Zavodinsky
Institute of materials science of the Khabarovsk scientific center of the far Eastern Branch of the Russian academy of sciences
Russian Federation
leading researcher at the Institute of materials science of the Khabarovsk scientific center of the far eastern branch of the Russian academy of sciences
Russian Federation
leading researcher at the Institute of materials science of the Khabarovsk scientific center of the far eastern branch of the Russian academy of sciences
Olga Aleksandrovna Gorkusha
Khabarovsk branch of the institute of applied mathematics of the far eastern branch of the Russian academy of sciences
Russian Federation
senior researcher of the Khabarovsk branch of the institute of applied mathematics, far eastern branch of the Russian academy of aciences
Russian Federation
senior researcher of the Khabarovsk branch of the institute of applied mathematics, far eastern branch of the Russian academy of aciences
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Review
For citations:
Zavodinsky V.G., Gorkusha O.A. On the precision increasing in calculation of potential for the systems of interactive atoms. Chebyshevskii Sbornik. 2018;19(2):101-110. (In Russ.) https://doi.org/10.22405/2226-8383-2018-19-2-
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