Wavelets in self-consistent electronic structure calculations

Journal Article · Mon Apr 01 00:00:00 EST 1996 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.76.2650· OSTI ID:284481

Wei, S; Chou, M Y ^[1]

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1. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430 (United States)

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.}

• DOE Contract Number: FG05-90ER45431
• OSTI ID: 284481
• Journal Information: Physical Review Letters, Vol. 76, Issue 15; Other Information: PBD: Apr 1996
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
HYDROGEN
ELECTRONIC STRUCTURE
OXYGEN
POTENTIALS
SELF-CONSISTENT FIELD
FOURIER TRANSFORMATION
HYDROGEN MOLECULES
OXYGEN MOLECULES
WAVELETS
PLANE WAVES