Quantum Dynamical Simulations of Charge Transport and Energy Relaxation in the Condensed Phase

Werner Gans, A. Blumen, Anton Amann

A. The Course.- Molecules Coupled to Their Environment.- Theories of Molecular Chirality: A Short Review.- Condensed Cooper Pairs and Macroscopic Quantum Phenomena.- Non-Equilibrium Statistical Mechanics: Dynamics of Macroscopic Observables.- Quantum Brownian Motion.- Localization Critical Exponents.- Stochastic Models of Population and Phase Relaxation.- Classical and Quantum, Lattice and Continuum Percolation.- Tunneling and Relaxation in Low Temperature Systems.- Dynamics of Quantum Particles: Coupled Coherent and Incoherent Motion.- Chaotic Motion of Molecular Chains.- Complex Surface Geometry in Nano-Structure Solids: Fractal versus Bernal-Type Models.- Aggregation Phenomena.- Electrodeposition: Phenomenology and Theory.- Screening in Electrolytes and in Polymer Solutions: The Charge Structure Function.- In Search of Scaling Laws in Porous Silica Gels.- Stochastic Aspects in Reaction Kinetics.- B. The Seminars.- I Quantum Theory of Large Systems.- Coherence and Quantum Mechanics.- The Dynamical Generation of Macroscopic Coherent Light.- Macroscopically Inhomogeneous Bose-Einstein Condensation.- Generalized Squeezing of Boson States.- Equilibrium States of Long-Range Interacting Quantum Lattice Systems.- Environment and Symmetry Breaking in Quantum Field Theory.- Gauge Chemistry.- II Localized and Extended States.- Coherence Effects in Excitation Transfer: Application to Hexagonal Photosynthetic Unit.- Random Matrix Theory and Anderson Localisation.- Local Moments and the Localization of Electrons in Liquids.- How Universal is the Scaling Theory of Localization?.- Dimers, Repulsions, and the Absence of Localisation.- III Transport and Reactions.- Electronic Excitations in Polysilanes: Frenkel Excitons of a Disordered Chain.- The Study of Energy Change in Radical Systems.- Decay From an Initial Unstable State in a Chemical Reaction Model.- The Effects of Static Disorder on Polaron Transport.- Diffusion in a Disordered Line.- Bimolecular Diffuion-Limited Reaction Kinetics at Steady State.- Dynamic Percolation Theory for Diffusion of Interacting Particles: Tracer Diffusion in a Multi-Component Lattice Gas.- Crossover from Dispersive to Diffusive Energy Transport.- The Coupling Scheme for Relaxations in Complex Correlated Systems.- Simulation of Excitation Transport in Disordered Media.- Dynamical Exponents for 1-D Random-Random Directed Walks.- IV Polymers.- Interactions between Poly(styrene-co-styrene Sulfonic Acid) and Poly(methylmethacrylate-co-4-vinyl Pyridine) in Dimethyl Sulfoxide Solution by Photon Correlation Spectroscopy.- Interactions of Sigma Conjugated Polymers With Strong Optical Fields.- Randomly Branched Polymers.- Multi-Particle Relaxation in Electronically Excited Polymers: Distribution of Transition Rates from Fluorescence Data - A Numerical Approach.- Understanding Heat Conduction in Oriented Polymers.- Static Correlations of Polymer Chains in Networks.- Theory of Polymers on Fractal Lattices.- V Disordered and Low-Dimensional Systems.- Self-Consistent Interpretation of Percolation in a Microemulsion.- Experimental Evidence of Fractal Aggregates in Dense Microemulsions.- Fractal Dynamics of the Catalytic CO-Oxydation - Application of Fractal Cellular Automata Models.- Electrodeposition: Fractal and Multifractal Measures.- High Resolution Spectroscopy of Langmuir-Blodgett Films.- Molecular Dynamics Simulation of the Transport of Small Molecules Across a Polymer Membrane.- Reactions in Microemulsions: Fractal Modeling.- Enhanced Membrane Rigidity in Charged Lamellar Phases.- VI Words of thanks.- Lecturers.- Participants.

Zvi Kotler

Dylan J Gorman, Boerge Hemmerling, E. Megidish +4 more

Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically.Often, this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured, mesoscopic baths, for which no separation of time scales exists and statistical treatments fail.A prime example of such a process is vibrationally assisted charge or energy transfer.A quantum simulator, capable of implementing a realistic model of the system of interest, could provide insight into these processes in regimes where numerical treatments fail.We take a first step towards modeling such transfer processes using an ion-trap quantum simulator.By implementing a minimal model, we observe vibrationally assisted energy transport between the electronic states of a donor and an acceptor ion augmented by coupling the donor ion to its vibration.We tune our simulator into several parameter regimes and, in particular, investigate the transfer dynamics in the nonperturbative regime often found in biochemical situations.

J.D. Doll, James E. Gubernatis

T. Dieterle, Moritz Berngruber, Christian Hölzl +4 more

We investigate transport dynamics of a single low-energy ionic impurity in a Bose-Einstein condensate. The impurity is implanted into the condensate starting from a single Rydberg excitation, which is ionized by a sequence of fast electric field pulses aiming to minimize the ion's initial kinetic energy. Using a small electric bias field, we study the subsequent collisional dynamics of the impurity subject to an external force. The fast ion-atom collision rate, stemming from the dense degenerate host gas and the large ion-atom scattering cross section, allow us to study a regime of frequent collisions of the impurity within only tens of microseconds. Comparison of our measurements with stochastic trajectory simulations based on sequential Langevin collisions indicate diffusive transport properties of the impurity and allows us to measure its mobility. Our results open a novel path to study dynamics of charged quantum impurities in ultracold matter.

Barbara Fresch