Wavelets in electronic structure calculations

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dc.contributor.advisorNordlander, Peter J.en_US
dc.creatorModisette, Jason Perryen_US
dc.date.accessioned2009-06-04T08:17:19Zen_US
dc.date.available2009-06-04T08:17:19Zen_US
dc.date.issued1997en_US
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.en_US
dc.format.extent79 p.en_US
dc.format.mimetypeapplication/pdfen_US
dc.identifier.callnoTHESIS PHYS. 1997 MODISETTEen_US
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>.en_US
dc.identifier.urihttps://hdl.handle.net/1911/19187en_US
dc.language.isoengen_US
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.en_US
dc.subjectPhysical chemistryen_US
dc.subjectMolecular physicsen_US
dc.subjectAtomic physicsen_US
dc.titleWavelets in electronic structure calculationsen_US
dc.typeThesisen_US
dc.type.materialTexten_US
thesis.degree.departmentPhysicsen_US
thesis.degree.disciplineNatural Sciencesen_US
thesis.degree.grantorRice Universityen_US
thesis.degree.levelDoctoralen_US
thesis.degree.nameDoctor of Philosophyen_US
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