Multiresolution quantum chemistry: Basic theory and initial applications
Open Access
- 15 December 2004
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 121 (23), 11587-11598
- https://doi.org/10.1063/1.1791051
Abstract
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.Keywords
This publication has 44 references indexed in Scilit:
- Wavelets in curvilinear coordinate quantum calculations: H2+ electronic statesThe Journal of Chemical Physics, 2002
- High performance computational chemistry: An overview of NWChem a distributed parallel applicationComputer Physics Communications, 2000
- Efficient real-space solution of the Kohn–Sham equations with multiscale techniquesThe Journal of Chemical Physics, 2000
- Local Density-Functional Polarizabilities and Hyperpolarizabilities at the Basis-Set LimitThe Journal of Physical Chemistry, 1996
- Wavelets in electronic structure calculationsPhysical Review Letters, 1993
- A Class of Bases in $L^2$ for the Sparse Representation of Integral OperatorsSIAM Journal on Mathematical Analysis, 1993
- Numerical solution of Poisson’s equation in polyatomic moleculesThe Journal of Chemical Physics, 1988
- Long-Range Behavior of Hartree-Fock OrbitalsPhysical Review B, 1969
- Monte Carlo Calculations of the Ground State of Three- and Four-Body NucleiPhysical Review B, 1962
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951