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Showing 1 to 4 of 4 for “"MCTDH"”.
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Mehrdimensionale dynamische Studien an vibronisch gekoppelten Systemen und Modellstudien über Relaxations- und Oberflächen-Haftungsprozesse mit der zeitabhängigen Multikonfigurations-Hartree-Methode (MCTDH) für Wellenfunktionen und Dichteoperatoren
… (multiconfiguration time-dependent) Hartree (MCTDH) Methode untersucht. Das Photoelektronenspektrum von Butatrien wird berechnet und mit experimentellen Daten verglichen. Der zweite Teil der Arbeit widmet sich der Erweiterung der MCTDH-Methode auf die Propagation von Dichteoperatoren. Mit …
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WAVEPACKET APPROACHES TO DISSIPATIVE QUANTUM DYNAMICS
… the Multi Configuration Time Dependent Hartree (MCTDH) approach, which writes the wavefunction as linear combination of Hartree products, the MCTDH program has been developed. This program is the only one allowing to deal with large, dissipative problems (up to 100 degrees of freedom). Recently, …
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Simulating and controlling non-adiabatic effects in ultrafast photochemistry
… the initial implementation of this method within MCTDH quantum dynamics package. Using models of cyclobutadiene, pyrazine and ammonia we demonstrate that this method is effective in controlling chemical reactions and extremely efficient. The simplicity of this approach means that the calculated …
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Stabilization dynamics of the ozone molecular system
<p>"The observation of larger-than-expected concentrations of heavier isotopologues of ozone known as 'ozone isotopic anomaly' in the stratosphere is a mass-independent effect (in contrast to most kinetic isotope effects familiar to chemists) that is traced back to the recombination process in the …