Multiresolution quantum chemistry in multiwavelet bases

Authors:
Robert J. Harrison;George I. Fann;Takeshi Yanai;Gregory Beylkin
Affiliations:
Oak Ridge National Laboratory, Oak Ridge, TN; ; ;Department of Applied Mathematics, University of Colorado at Boulder, Boulder, CO
Venue:
ICCS'03 Proceedings of the 2003 international conference on Computational science
Year:
2003

Citing 3
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Abstract

Multiresolution analysis in multiwavelet bases is being investigated as an alternative computational framework for molecular electronic structure calculations. The features that make it attractive include an orthonormal basis, fast algorithms with guaranteed precision and sparse representations of many operators (e.g., Green functions). In this paper, we discuss the multiresolution formulation of quantum chemistry including application to density functional theory and developments that make practical computation in three and higher dimensions.