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Showing 1 to 2 of 2 for “"Electronic Stucture"”.
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Electronic Stucture of Elemental Boron
… calculations have been performed to obtain the electronic structure and optical properties of the system from a fundamental quantum mechanical point of view. Also calculated are the Xray Absorption Near Edge Structure (XANES) spectra which can provide information about the relationship between …
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Stochastic Approaches to Coupled Cluster Theory
This thesis is concerned with the development and extension of various new approaches to solving the Coupled Cluster (CC) equations through Monte Carlo (MC) integration. Firstly, exact importance sampling of the CC wavefunction to arbitrary order is defined and applied as a modification to the …