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Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials

  • Semiconductors and Insulators
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Abstract

The standard ab initio scheme for calculating the structure of crystals using nonlocal pseudopotentials is modified for use in curvilinear coordinates. A method for solving the Poisson equation for the Coulomb potential in a curved space in the k representation is found. It is shown in the example of calculations for crystals of insulators having an NaCl structure that the employment of a curved space permits a very significant decrease in the required size of the basis set.

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Authors and Affiliations

  1. L. V. Kirenskii Institute of Physics, Russian Academy of Sciences, Siberian Branch, 660036, Krasnoyarsk, Russia

    A. S. Fedorov

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  1. A. S. Fedorov
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Fiz. Tverd. Tela (St. Petersburg) 41, 241–246 (February 1999)

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Fedorov, A.S. Employment of curvilinear coordinates in ab initio calculations of insulators using pseudopotentials. Phys. Solid State 41, 213–218 (1999). https://doi.org/10.1134/1.1131090

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  • DOI: https://doi.org/10.1134/1.1131090

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