Michael Fischer

Non-adiabatic quantum molecular dynamics: - Benchmark systems in strong laser fields - Approximate electron-nuclear correlations

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Kurzfassung in Englisch

The non-adiabatic quantum molecular dynamics (NA-QMD) method couples self-consistently classical nuclear motion with time-dependent density functional theory (TDDFT) in basis expansion for the electron dynamics. It has become a versatile approach to study the dynamics of atoms, molecules and clusters in a wide range of scenarios. This work presents applications of the NA-QMD method to important benchmark systems and its systematic extension to include quantum effects in the nuclear motion.

Regarding the first objective, a complete study of the strong-field ionization and dissociation dynamics of nature’s simplest molecule H2+ is performed. By including all electronic and nuclear degrees of freedom and all reaction channels, molecular rotation is shown to play an important role in the ionization process. In addition, strong orientation effects in the energy deposition process of the Buckminster fullerene C60 in short intense laser pulses are surprisingly found in full dimensional calculations. Their consequences on the subsequent nuclear relaxation dynamics shed new light on available experimental data and future experiments are proposed to confirm the detailed predictions.

Regarding the second objective, the NA-QMD formalism is basically extended to take electron-nuclear correlations into account. This extension is achieved by means of a trajectory surface hopping scheme in the adiabatic Kohn-Sham framework. First studied examples from collision physics and photochemistry illustrate the relevance and importance of quantum effects in the nuclear dynamics.

weitere Metadaten

Molekulardynamik, zeitabhängige Dichtefunktionaltheorie, nicht-adiabatische Prozesse, Fragmentation, Dissoziation, Ionisation, Fullerene, Isomerisation, Floquet-Theorie
molecular dynamics, time-dependent density functional theory, non-adiabatic processes, fragmentation, dissociation, ionization, fullerenes, isomerization, Floquet theory
DDC Klassifikation530
RVK KlassifikationUO 5600
HochschuleTechnische Universität Dresden
FakultätFakultät Mathematik und Naturwissenschaften
BetreuerProf. Dr. Rüdiger Schmidt
GutachterProf. Dr. Rüdiger Schmidt
Prof. Dr. Paul-Gerhard Reinhard
Tag d. Einreichung (bei der Fakultät)13.12.2013
Tag d. Verteidigung / Kolloquiums / Prüfung04.07.2014
Veröffentlichungsdatum (online)05.08.2014
persistente URNurn:nbn:de:bsz:14-qucosa-148848

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