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 7 of 7 for “"condensed phase systems"”.
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Molecular Optimization for Classical and Quantum Condensed Phase Systems
Condensed phase phenomena remain a theoretical challenge to thoroughly understand and elucidate due to the close interactions among large number of microscopic degrees of freedom. Such deviation from the non-interacting ideality necessitates an effective resolution of the constrained fluctuations …
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Quantum Dynamics With Classical and Quantum Trajectories
… methodology for simulating the dynamics of condensed phase systems that exhibit quantum mechanical effects. It is shown that FBSD autocorrelation functions of momentum and position-dependent operators satisfy rigorously the time symmetry relation of the quantum mechanical expression. The …
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Coherent lattice and molecular dynamics in ultrafast single-shot spectroscopy
… to the study of coherent nuclear motion in condensed phase systems. The general principles of the single-shot method are described, and particular emphasis is given to the general applicability and shortcomings of this technique and the extraction of data from raw laboratory images. Coupled …
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Elucidating the Electronic Origins of Intermolecular Forces in Crystalline Solids
… numerous energetic parameters occurring within condensed phase systems.</p>
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Biomolecular Simulations with Machine Learning Potentials
… that enable modelling (bio)molecular systems with machine learned forcefields. First, the MACE-OFF series of forcefields are presented, which we show to be capable of highly accurate predictions for condensed phase systems. We then introduce a theoretical framework for performing …
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Local approach to quantum entanglement
… the underlying degrees of freedom of physical systems carrying quantum information are frequently continuous, rather than discrete. Much of the effort has been concentrated on Gaussian states, because these are common as the ground or thermal states of optical modes. Within this framework, many …
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Simulationen von Röntgenabsorptionsprozessen zur Charakterisierung von Systemen in kondensierter Phase
… von verschiedenen Systemen in kondensierter Phase. Genauer gesagt, werden Nahkantenabsorptions- (NEXAFS) sowie Röntgenphotoelektronenspektren (XPS) berechnet. In beiden Fällen wird ein Röntgenphoton von einem molekularen System absorbiert. Aufgrund der hohen Photonenenergie wird ein stark …