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Iowa State University

2006

Physics and astronomy

Chemistry

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Quantum Monte Carlo Calculations Applied To Magnetic Molecules , Larry Paul Engelhardt Jan 2006

Quantum Monte Carlo Calculations Applied To Magnetic Molecules , Larry Paul Engelhardt

Retrospective Theses and Dissertations

In this dissertation, we have implemented a quantum Monte Carlo (QMC) algorithm, and have used it to perform calculations for a variety of finite Heisenberg spin systems. A detailed description of the QMC method has been provided, which is followed by applications of the method to various systems. These applications begin with a detailed analysis of the (calculated) equilibrium magnetization and magnetic susceptibility for a number of Heisenberg Hamiltonians. In particular, we have studied the dependence of these quantities on intrinsic spin s, and have quantified the approach to the classical (s → infinity) limit. These results are not specific to ...