Multiresolution analysis for efficient, high precision all-electron density-functional calculations
نویسندگان
چکیده
منابع مشابه
Wavelets in all-electron density-functional calculations
We have developed an all-electron density-functional ~AE-DF! program using the Mexican hat wavelet. The AE-DF program is applied to the ab initio all-electron calculations of small molecules as prototype systems, and the construction scheme of multiresolution support spheres is used to optimize the computational efficiency. Convergences are systematically demonstrated as a function of the numbe...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2002
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.65.165106