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Showing 1 to 8 of 8 for “"coupled cluster methods"”.
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Coupled-cluster methods for open-shell molecular and other many-fermion systems
Thesis (Ph. D.)--Michigan State University. Dept. of Chemistry, 2010
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Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches
Accurate correlated electronic structure methods involve a significant amount of computations and can be only employed to small molecular systems. For example, the coupled-cluster singles, doubles, and perturbative triples model (CCSD(T)), which is known as the ``gold standard" of quantum chemistry …
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Investigation of real-time coupled cluster methods for the efficient calculation of optical molecular properties in the time domain
… in the frequency domain. Real-time (RT) methods solve for the frequency-dependent properties in the time domain by explicitly propagating the time-dependent wave function. Various quantum chemical methods can be incorporated with the RT formalism, including Hartree-Fock, density …
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Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations
… planetary atmospheres, theoretical methods continue to be an invaluable tool to astronomically minded chemists. Using state-of-the art methods, this doctoral work characterizes the electronically excited states of interstellar radicals, cations, and even rare anions and also predicts …
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Development and Assessment of Pair Natural Orbitals Coupled Cluster Quadratic Response Properties
The acceleration of quantum chemical methods has enabled the study of systems beyond small molecules, extending into the regime of large and chemically relevant molecules and materials. Through the incorporation of reduced-scaling techniques, such as local pair natural orbitals (LPNOs), these …
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An Exploration of Theoretical Spectra
… creation andinterpretation, with a focus on coupled cluster methods and an emphasis on the importance of relativistic effects. Throughout this work the X2C Hamiltonian is utilized to produce the reference wavefunction, including both scalar relativistic effects and spin-orbit coupling …
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Applications Of Electronic Structure Theory To Problems In Unimolecular Dissociation And Inorganic And Biochemical Systems
… investigated using density functional theory and coupled cluster methods. Ab initio classical trajectory calculations have been carried out to obtain a better model of the molecular dynamics. The molecular dynamics simulations yield a branching ratio of ca 80% for the H2 elimination channel to 20% …
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Modern Electronic Structure Theory using Tensor Product States
… cases, the Hilbert space can be partitioned into clusters on the basis of strong and weak interactions. In this work, we mainly focus on an approach where we partition the system into smaller orbital clusters in which we can define many-particle cluster states and use traditional many-body methods …