Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 5 of 5 for “"wave function methods"”.
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Local Correlation: Implementation and Application to Molecular Response Properties
One of the most promising methods for surmounting the high-degree polynomial scaling wall associated with electron correlating wave function methods is the local correlation technique of Pulay and Saebø. They have proposed using a set of localized occupied and virtual orbitals free of the canonical …
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Advanced Quantum Mechanical Simulations of Circular Dichroism Spectra
… structure, requiring highly accurate theoretical methods. On the other hand, due to the polynomial scaling with system size, it is sometimes impractical to apply such methods to chemical compounds of broad scientific interest, especially when a multitude of low-energy conformations have to be …
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Topological order in the fractional quantum Hall states
… part of the thesis is concerned with the ideal wave function approach to FQH states, where the idea is to try to obtain model wave functions and model Hamiltonians for all possible FQH states and to have a physical way of characterizing their topological order. I will explain recent attempts to …
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Backflow and pairing wave function for quantum Monte Carlo methods
Quantum Monte Carlo (QMC) methods are a class of stochastic techniques that can be used to compute the properties of electronic systems accurately from first principles. This thesis is mainly concerned with the development of trial wave functions for QMC. An extension of the backflow transformation …
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Accurate Calculations of Molecular Properties with Explicitly Correlated Methods
Conventional correlation methods suffer from the slow convergence of electron correlation energies with respect to the size of orbital expansions. This problem is due to the fact that orbital products alone cannot describe the behavior of the exact wave function at short inter-electronic distances. …