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dc.contributor.authorLangfelder, Peter.en_US
dc.date.accessioned2009-05-21T12:53:07Z
dc.date.available2009-05-21T12:53:07Z
dc.date.issued1997-05-21T12:53:07Z
dc.identifier.urihttp://hdl.handle.net/10464/1227
dc.description.abstractA new method for sampling the exact (within the nodal error) ground state distribution and nondiflPerential properties of multielectron systems is developed and applied to firstrow atoms. Calculated properties are the distribution moments and the electronic density at the nucleus (the 6 operator). For this purpose, new simple trial functions are developed and optimized. First, using Hydrogen as a test case, we demonstrate the accuracy of our algorithm and its sensitivity to error in the trial function. Applications to first row atoms are then described. We obtain results which are more satisfactory than the ones obtained previously using Monte Carlo methods, despite the relative crudeness of our trial functions. Also, a comparison is made with results of highly accurate post-Hartree Fock calculations, thereby illuminating the nodal error in our estimates. Taking into account the CPU time spent, our results, particularly for the 8 operator, have a relatively large variance. Several ways of improving the eflSciency together with some extensions of the algorithm are suggested.en_US
dc.language.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectAtomic theory.en_US
dc.subjectMolecular theory.en_US
dc.subjectMonte Carlo method.en_US
dc.titleCalculation of nondifferential properties for atomic ground states /en_US
dc.typeElectronic Thesis or Dissertationen_US
dc.degree.nameM.Sc. Physicsen_US
dc.degree.levelMastersen_US
dc.contributor.departmentDepartment of Physicsen_US
dc.degree.disciplineFaculty of Mathematics and Scienceen_US


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