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Multiresolution quantum chemistry: basic theory and initial applications.
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equations for general polyatomic molecules. The resulting solutions are obtained to a user-specified precision and the computational cost of applying all operators scales linearly with the number of parameters. The construction and use of separated forms for operators (here, the Green's functions for...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 1965
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed042p579.3