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Accurate Numerical Calculation of the Electron Density at a Bijellic Interface within the Gradient Expansion Method
Author(s) -
Kaschner R.,
Vojta Th.
Publication year - 1990
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221620110
Subject(s) - discretization , mathematics , nonlinear system , euler's formula , mathematical analysis , algebraic equation , poisson's equation , set (abstract data type) , physics , computer science , quantum mechanics , programming language
The differential equations of the gradient expansion method (concerning corrections to the kinetic, exchange, and correlation energies of the local density approximation) for the electron density at a bijellic interface are solved accurately by means of a discretization of the Euler and Poisson equations. The resulting set of nonlinear algebraic equations is solved by iteration (Newton‐Raphson method). The results are checked by means of several rigorous theorems. The accuracy of earlier approximate solutions of this problem is estimated. A comparison of the adhesive forces with the results of Vannimenus and Budd is performed.