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

 

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-Born-Oppenheimer Trajectories
Time-Dependent, Direct, Nonadiabatic, Molecular Reaction Dynamics
The Semiclassical Initial Value Series Representation of the Quantum Propagator
Quantum Statistical Dynamics with Trajectories
Quantum-Classical Reaction Rate Theory
Linearized Nonadiabatic Dynamics in the Adiabatic Representation
Atom-Surface Diffraction: A Quantum Trajectory Description
Hybrid Quantum/Classical Dynamics Using Bohmian Trajectories
Quantum Hydrodynamics and a Moment Approach to Quantum-Classical Theory.