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 Zh. Vychisl. Mat. Mat. Fiz., 2019, Volume 59, Number 2, Pages 325–333 (Mi zvmmf10839)

On the calculation of the interaction potential in multiatomic systems

O. A. Gorkushaa, V. G. Zavodinskób

a Khabarovsk Division of the Institute of Applied Mathematics, Far East Branch, Russian Academy of Sciences, Khabarovsk, 680000 Russia
b Institute of Material Science, Far East Branch, Russian Academy of Sciences, Khabarovsk, 680042 Russia

Abstract: A numerical method for finding the potential of a multiatomic system in the real space is proposed. A distinctive feature of this method is the decomposition of the electron density $\rho$ and the potential $\varphi$ into two parts $\rho={{\rho }_{0}}+\hat{\rho }$ and $\varphi = {{\varphi }_{0}}+\hat {\varphi }$, where ${{\rho }_{0}}$ is the sum of the spherical atom densities and the potential ${{\varphi }_{0}}$ is generated by the density ${{\rho }_{0}}$. The potential $\hat\varphi$ is found by solving Poisson's equation. The boundary conditions are obtained by expanding the reciprocal distance between two points in a series in Legendre polynomials. To improve the accuracy of the method, the computation domain is decomposed into Voronoi polyhedra, and asymptotic estimates of iterations are used when the characteristic function is replaced by its smooth approximations. Poisson's equation is numerically solved using the two-grid method and the Fourier transform. An estimate $O({{h}^{{\gamma-1}}})$, where $h$ is the grid size and $\gamma$ is a fixed number greater than one, is obtained for the accuracy of the method. The error of the method is analyzed using a two-atom problem as an example.

Key words: Poisson's equation, electrostatic potential, Voronoi polyhedra, multipole expansion, twogrid method.

DOI: https://doi.org/10.1134/S0044466919020066

English version:
Computational Mathematics and Mathematical Physics, 2019, 59:2, 313–321

Bibliographic databases:

UDC: 519.6:531.32
Revised: 01.06.2018

Citation: O. A. Gorkusha, V. G. Zavodinskó, “On the calculation of the interaction potential in multiatomic systems”, Zh. Vychisl. Mat. Mat. Fiz., 59:2 (2019), 325–333; Comput. Math. Math. Phys., 59:2 (2019), 313–321

Citation in format AMSBIB
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