Efficient real-space solution of the Kohn–Sham equations with multiscale techniques
نویسندگان
چکیده
منابع مشابه
Efficient Real Space Solution of the Kohn-Sham Equations with Multiscale Techniques
We present a multigrid algorithm for self consistent solution of the KohnSham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent equations are solved on a heirarchy of grids of increasing resolution with a nonlinear Full Approximation Scheme, Full Multigrid algorithm. The self consiste...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2000
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.481543