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Numerical integration of the Kohn–Sham equations: Integral method for bound states

✍ Scribed by Michel Roche

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
272 KB
Volume
74
Category
Article
ISSN
0020-7608

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✦ Synopsis

A numerical method is presented that solves the multicenter Kohn᎐Sham equations. The method couples the resolution of the integral form of the equation at a given energy with an iterative search for the eigenvalues. The validity of the method is checked by comparing some test calculations for diatomics with results in the literature from other numerical methods. For these calculations the wave functions are expanded in partial waves either on one center or on two centers with the help of the partitioning of space in fuzzy cells.

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