High accuracy calculations on coulombic few particle systems in a basis of explicitly correlated gaussian functions

Persistent Link:
http://hdl.handle.net/10150/280156
Title:
High accuracy calculations on coulombic few particle systems in a basis of explicitly correlated gaussian functions
Author:
Cafiero, Mauricio L.
Issue Date:
2002
Publisher:
The University of Arizona.
Rights:
Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
Abstract:
We present high accuracy calculations of molecular systems in a basis of explicitly correlated gaussian functions. Included in the work is the derivation of integrals over the static electric field Born-Oppenheimer and non-Born-Oppenheimer Hamiltonians in this basis. Also, we present the first derivation and implementation of analytical gradients of the total molecular energy with respect to variational parameters in the basis functions. The program written based on these formulae has been implemented in FORTRAN 90 and MPI to run on large parallel systems. We have performed the first calculations of non-linear optical properties of molecules without the Born-Oppenheimer approximation for systems with more than 1 electron, including isotopomers of LiH and H2. The results agree well with experiment.
Type:
text; Dissertation-Reproduction (electronic)
Keywords:
Chemistry, Physical.; Physics, Molecular.
Degree Name:
Ph.D.
Degree Level:
doctoral
Degree Program:
Graduate College; Chemistry
Degree Grantor:
University of Arizona
Advisor:
Adamowicz, Ludwik

Full metadata record

DC FieldValue Language
dc.language.isoen_USen_US
dc.titleHigh accuracy calculations on coulombic few particle systems in a basis of explicitly correlated gaussian functionsen_US
dc.creatorCafiero, Mauricio L.en_US
dc.contributor.authorCafiero, Mauricio L.en_US
dc.date.issued2002en_US
dc.publisherThe University of Arizona.en_US
dc.rightsCopyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.en_US
dc.description.abstractWe present high accuracy calculations of molecular systems in a basis of explicitly correlated gaussian functions. Included in the work is the derivation of integrals over the static electric field Born-Oppenheimer and non-Born-Oppenheimer Hamiltonians in this basis. Also, we present the first derivation and implementation of analytical gradients of the total molecular energy with respect to variational parameters in the basis functions. The program written based on these formulae has been implemented in FORTRAN 90 and MPI to run on large parallel systems. We have performed the first calculations of non-linear optical properties of molecules without the Born-Oppenheimer approximation for systems with more than 1 electron, including isotopomers of LiH and H2. The results agree well with experiment.en_US
dc.typetexten_US
dc.typeDissertation-Reproduction (electronic)en_US
dc.subjectChemistry, Physical.en_US
dc.subjectPhysics, Molecular.en_US
thesis.degree.namePh.D.en_US
thesis.degree.leveldoctoralen_US
thesis.degree.disciplineGraduate Collegeen_US
thesis.degree.disciplineChemistryen_US
thesis.degree.grantorUniversity of Arizonaen_US
dc.contributor.advisorAdamowicz, Ludwiken_US
dc.identifier.proquest3073201en_US
dc.identifier.bibrecord.b43427698en_US
All Items in UA Campus Repository are protected by copyright, with all rights reserved, unless otherwise indicated.