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Calculation of nondifferential properties for atomic ground states /

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Show simple item record Langfelder, Peter. en_US 2009-05-21T12:53:07Z 2009-05-21T12:53:07Z 1997-05-21T12:53:07Z
dc.description.abstract A 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.iso eng en_US
dc.publisher Brock University en_US
dc.subject Atomic theory. en_US
dc.subject Molecular theory. en_US
dc.subject Monte Carlo method. en_US
dc.title Calculation of nondifferential properties for atomic ground states / en_US
dc.type Electronic Thesis or Dissertation en_US M.Sc. Physics en_US Masters en_US
dc.contributor.department Department of Physics en_US Faculty of Mathematics and Science en_US

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