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A new completely orthogonalized plane-waves formalism in the pseudopotential theory

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Abstract

A new approach based on the completely orthogonalized plane-waves (COPW) formalism is developed in the pseudopotential theory. Use of the complete and orthonormalized basis for the solution of the eigenvalue problem is the main feature of the COPW method. The COPW method allows one to perform the similarity transformation of the Schrödinger equation and obtain a rigorous definition of the W COPW pseudopotential. The explicit expressions of the W COPW form factors are presented and analyzed. The peculiarities and advantages of the COPW approach in comparison with the conventional pseudopotential theory methods are discussed in detail.

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Authors
  1. T. Bryk
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  2. Z. Gurskii
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Additional information

This paper is dedicated to the memory of Prof. D.N.Zubarev. One of the authors (Z.G.) is very much obligated to Prof. D.N.Zubarev for his kind attention and help during Z.G.'s first steps in scientific activity.

Institute for Condensed Matter Physics, Ukrainian Academy of Sciences, Sventsitskii str. 1, Lvov, 290011, Ukraine. Published in Teoreticheskaya i Matematicheskaya Fizika, Vol. 96, No. 3, pp. 473–481, September, 1993.

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Bryk, T., Gurskii, Z. A new completely orthogonalized plane-waves formalism in the pseudopotential theory. Theor Math Phys 96, 1092–1098 (1993). https://doi.org/10.1007/BF01019072

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  • DOI: https://doi.org/10.1007/BF01019072

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