Quantum Dynamics of Complex Molecular Systems

Quantum Dynamics of Complex Molecular Systems (Springer Series in Chemical Physics)

Quantum Dynamics of Complex Molecular Systems (Springer Series in Chemical Physics)
By D.A. Micha, I. Burghardt

Publisher: Springer
Number Of Pages: 443
Publication Date: 2006-11-16
ISBN-10 / ASIN: 3540344586
ISBN-13 / EAN: 9783540344582
Binding: Hardcover

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 multi-dimensional 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 Schrodinger 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.

Table of Contents:

Complex Molecular Phenomena

Condensed Matter and Surface Phenomena

Photoexcitation Dynamics on the Nanoscale O.V. Prezhdo W.R. Duncan C.F. Craig S.V. Kilina B.F. Habenicht 5

Ultrafast Exciton Dynamics in Molecular Systems B. Bruggemann D. Tsivlin V. May 31

Exciton and Charge-Transfer Dynamics in Polymer Semiconductors Eric Bittner John Glen S. Ramon 57

Dynamics of Resonant Electron Transfer in the Interaction Between an Atom and a Metallic Surface J.P. Gauyacq A.G. Borisov 87

From Multidimensional Dynamics to Dissipative Phenomena

Nonadiabatic Multimode Dynamics at Symmetry-Allowed Conical Intersections H. Koppel 113

Non-Markovian Dynamics at a Conical Intersection: Ultrafast Excited-State Processes in the Presence of an Environment I. Burghardt 135

Density Matrix Treatment of Electronically Excited Molecular Systems: Applications to Gaseous and Adsorbate Dynamics D.A. Micha A. Leathers B. Thorndyke 165

Quantum Dynamics of Ultrafast Molecular Processes in a Condensed Phase Environment M. Thoss I. Kondov H. Wang 195

New Methods for Quantum Molecular Dynamics in Large Systems

SemiclassicalMethods

Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born-Oppenheimer Trajectories Donald G. Truhlar 227

Time-Dependent, Direct, Nonadiabatic, Molecular Reaction Dynamics Y. Ohrn E. Deumens 245

The Semiclassical Initial Value Series Representation of the Quantum Propagator Eli Pollak 259

Mixed Quantum-Classical Statistical Mechanics Methods

Quantum Statistical Dynamics with Trajectories G. Ciccotti D.F. Coker Raymond Kapral 275

Quantum-Classical Reaction Rate Theory G. Hanna H. Kim R. Kapral 295

Linearized Nonadiabatic Dynamics in the Adiabatic Representation D.F. Coker S. Bonella 321

Quantum Trajectory Methods

Atom-Surface Diffraction: A Quantum Trajectory Description A.S. Sanz S. Miret-Artes 343

Hybrid Quantum/Classical Dynamics Using Bohmian Trajectories C. Meier J.A. Beswick 369

Quantum Hydrodynamics and a Moment Approach to Quantum-Classical Theory I. Burghardt K.B. Moller K.H. Hughes 391

Index 423

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