Wavelets in electronic structure calculations

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dc.contributor.advisorNordlander, Peter J.
dc.creatorModisette, Jason Perry
dc.date.accessioned2009-06-04T08:17:19Z
dc.date.available2009-06-04T08:17:19Z
dc.date.issued1997
dc.description.abstractAb initio calculations of the electronic structure of bulk materials and large clusters are not possible on today's computers using current techniques. The storage and diagonalization of the Hamiltonian matrix are the limiting factors in both memory and execution time. The scaling of both quantities with problem size can be reduced by using approximate diagonalization or direct minimization of the total energy with respect to the density matrix in conjunction with a localized basis. Wavelet basis members are much more localized than conventional bases such as Gaussians or numerical atomic orbitals. This localization leads to sparse matrices of the operators that arise in SCF multi-electron calculations. We have investigated the construction of the one-electron Hamiltonian, and also the effective one-electron Hamiltonians that appear in density-functional and Hartree-Fock theories. We develop efficient methods for the generation of the kinetic energy and potential matrices, the Hartree and exchange potentials, and the local exchange-correlation potential of the LDA. Test calculations are performed on one-electron problems with a variety of potentials in one and three dimensions.
dc.format.extent79 p.en_US
dc.format.mimetypeapplication/pdf
dc.identifier.callnoTHESIS PHYS. 1997 MODISETTE
dc.identifier.citationModisette, Jason Perry. "Wavelets in electronic structure calculations." (1997) Diss., Rice University. <a href="https://hdl.handle.net/1911/19187">https://hdl.handle.net/1911/19187</a>.
dc.identifier.urihttps://hdl.handle.net/1911/19187
dc.language.isoeng
dc.rightsCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.
dc.subjectPhysical chemistry
dc.subjectMolecular physics
dc.subjectAtomic physics
dc.titleWavelets in electronic structure calculations
dc.typeThesis
dc.type.materialText
thesis.degree.departmentPhysics
thesis.degree.disciplineNatural Sciences
thesis.degree.grantorRice University
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy
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