Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics
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چکیده
منابع مشابه
Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis.
We present a rigorous analysis of the primitive Gaussian basis sets used in the electronic structure theory. This leads to fundamental connections between Gaussian basis functions and the wavelet theory of multiresolution analysis. We also obtain a general description of basis set superposition error which holds for all localized, orthogonal or nonorthogonal, basis functions. The standard count...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2003
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp034633m