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dc.contributor.authorChʻen, Hung-tʻao.en_US
dc.date.accessioned2009-07-09T18:39:19Z
dc.date.available2009-07-09T18:39:19Z
dc.date.issued1988-07-09T18:39:19Z
dc.identifier.urihttp://hdl.handle.net/10464/1989
dc.description.abstractMethods for both partial and full optimization of wavefunction parameters are explored, and these are applied to the LiH molecule. A partial optimization can be easily performed with little difficulty. But to perform a full optimization we must avoid a wrong minimum, and deal with linear-dependency, time step-dependency and ensemble-dependency problems. Five basis sets are examined. The optimized wavefunction with a 3-function set gives a variational energy of -7.998 + 0.005 a.u., which is comparable to that (-7.990 + 0.003) 1 of Reynold's unoptimized \fin ( a double-~ set of eight functions). The optimized wavefunction with a double~ plus 3dz2 set gives ari energy of -8.052 + 0.003 a.u., which is comparable with the fixed-node energy (-8.059 + 0.004)1 of the \fin. The optimized double-~ function itself gives an energy of -8.049 + 0.002 a.u. Each number above was obtained on a Bourrghs 7900 mainframe computer with 14 -15 hrs CPU time.en_US
dc.language.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectLithium hydride.en_US
dc.subjectMathematical optimization.en_US
dc.subjectWave functions.en_US
dc.subjectMonte Carlo method.en_US
dc.subjectQuantum chemistry.en_US
dc.titleOptimization of trial wave functions for use in quantum Monte Carlo with application to LiHen_US
dc.typeElectronic Thesis or Dissertationen_US
dc.degree.nameM.Sc. Chemistryen_US
dc.degree.levelMastersen_US
dc.contributor.departmentDepartment of Chemistryen_US
dc.degree.disciplineFaculty of Mathematics and Scienceen_US


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