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Author Wei, S. ♦ Chou, M. Y.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ HYDROGEN ♦ ELECTRONIC STRUCTURE ♦ OXYGEN ♦ POTENTIALS ♦ SELF-CONSISTENT FIELD ♦ FOURIER TRANSFORMATION ♦ HYDROGEN MOLECULES ♦ OXYGEN MOLECULES ♦ WAVELETS ♦ PLANE WAVES
Abstract We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H{sub 2} and O{sub 2}, using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. {copyright} {ital 1996 The American Physical Society.}
ISSN 00319007
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-04-01
Publisher Place United States
Journal Physical Review Letters
Volume Number 76
Issue Number 15


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