Quantum Dynamics of Complex Molecular Systems

Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis. The present volume, based on a May 2005 workshop, examines and reviews the state-of-the-art in the development of new theoretical and computational methods to interpret the observed phenomena. Emphasis is on complex molecular processes involving surfaces, clusters, solute-solvent systems, materials, and biological systems. The research summarized in this book shows that much can be done to explain phenomena in systems excited by light or through atomic interactions. It demonstrates how to tackle the multidimensional dynamics arising from the atomic structure of a complex system, and addresses phenomena in condensed phases as well as phenomena at surfaces. The chapters on new methodological developments cover both phenomena in isolated systems, and phenomena which involve the statistical effects of an environment, such as fluctuations and dissipation. The methodology part explores new rigorous ways to formulate mixed quantum-classical dynamics in many dimensions, along with new ways to solve a many-atom Schroedinger equation, or the Liouville-von Neumann equation for the density operator, using trajectories and ideas related to hydrodynamics. Part I treats applications to complex molecular systems, and Part II covers new theoretical and computational methods

Contenu
Complex Molecular Phenomena.- Photoexcitation Dynamics on the Nanoscale.- Ultrafast Exciton Dynamics in Molecular Systems.- Exciton and Charge-Transfer Dynamics in Polymer Semiconductors.- Dynamics of Resonant Electron Transfer in the Interaction Between an Atom and a Metallic Surface.- Nonadiabatic Multimode Dynamics at Symmetry-Allowed Conical Intersections.- Non-Markovian Dynamics at a Conical Intersection: Ultrafast Excited-State Processes in the Presence of an Environment.- Density Matrix Treatment of Electronically Excited Molecular Systems: Applications to Gaseous and Adsorbate Dynamics.- Quantum Dynamics of Ultrafast Molecular Processes in a Condensed Phase Environment.- New Methods for Quantum Molecular Dynamics in Large Systems.- Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-BornOppenheimer Trajectories.- Time-Dependent, Direct, Nonadiabatic, Molecular Reaction Dynamics.- The Semiclassical Initial Value Series Representation of the Quantum Propagator.- Quantum Statistical Dynamics with Trajectories.- QuantumClassical Reaction Rate Theory.- Linearized Nonadiabatic Dynamics in the Adiabatic Representation.- AtomSurface Diffraction: A Quantum Trajectory Description.- Hybrid Quantum/Classical Dynamics Using Bohmian Trajectories.- Quantum Hydrodynamics and a Moment Approach to QuantumClassical Theory.