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Near-field correction in the first-principles calculations by the exact two-center expansion for the inverse of the distance

Journal of Physics

2015年11月17日(火)

Volume 27, Number 48 ( DOI: http://dx.doi.org/10.1088/0953-8984/27/48/485201 )

M Ogura, C Zecha,M Offenberger, H Ebert ,Akai

Abstract

We propose a method to deal with the so-called near-field corrections to the solution of the Poisson equation for full-potential first-principles calculations using the exact two-center expansion for the inverse of the distance between two points. It is demonstrated that the method gives a very satisfying solution to the Poisson equation for plane-wave charge densities which can be solved analytically. The present method gives reasonable total energy for lattice distortions where the conventional multipole expansion gives large errors.

その他特記事項

The present study was partly supported by the Alexander von Humboldt Foundation, and Grant-in-Aid, No. 22104012, MEXT, Japan.


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