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dc.contributor.advisor Scuseria, Gustavo E.
dc.creatorMillam, John Mark
dc.date.accessioned 2009-06-04T08:37:42Z
dc.date.available 2009-06-04T08:37:42Z
dc.date.issued 1997
dc.identifier.citation Millam, John Mark. "Conjugate gradient density matrix search: A linear scaling alternative to diagonalization." (1997) Diss., Rice University. https://hdl.handle.net/1911/19185.
dc.identifier.urihttps://hdl.handle.net/1911/19185
dc.description.abstract Advances in the computation of the Coulomb, exchange, and correlation contributions to Gaussian-based Hartree-Fock and density functional theory Hamiltonians have demonstrated near-linear scaling with molecular size for these steps. These advances leave the ${\cal O}(N\sp3)$ diagonalization bottleneck as the rate determining step for very large systems. In this work, a conjugate gradient density matrix search (CG-DMS) method has been successfully extended and computationally implemented for use with first principles calculations. A Cholesky decomposition of the overlap matrix and its inverse, which can be formed in near linear time for sparse systems, is used to transform to and back from an orthonormal basis. Linear scaling of CPU time for the density matrix search and crossover of CPU time with diagonalization is demonstrated for polyglycine chains containing up to 493 atoms and water clusters up to 900 atoms.
dc.format.extent 39 p.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectPhysical chemistry
dc.title Conjugate gradient density matrix search: A linear scaling alternative to diagonalization
dc.type Thesis
dc.type.material Text
thesis.degree.department Chemistry
thesis.degree.discipline Natural Sciences
thesis.degree.grantor Rice University
thesis.degree.level Doctoral
thesis.degree.name Doctor of Philosophy
dc.identifier.callno THESIS CHEM. 1997 MILLAM


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