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Multiresolution quantum chemistry: Basic theory and initial applications
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DOI：10.1063/1.1791051.png)
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Abstract
En 中文
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 the Poisson and bound-state Helmholtz equations) enable practical computation in three and higher dimensions. Initial applications include the alkali-earth atoms down to strontium and the water and benzene molecules. (C) 2004 American Institute of Physics.
Keywords:
ELECTRONIC-STRUCTURE CALCULATIONS
PARTIAL-DIFFERENTIAL EQUATIONS
DENSITY-FUNCTIONAL THEORY
KOHN-SHAM EQUATIONS
NUMERICAL-SOLUTION
POLYATOMIC-MOLECULES
SCHRODINGER-EQUATION
ATOMIC-ORBITALS
WAVELET BASES
REPRESENTATION
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