Quantum Dynamics of Complex Molecular Systems
(Sprache: Englisch)
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...
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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
Klappentext zu „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 methodsInhaltsverzeichnis zu „Quantum Dynamics of Complex Molecular Systems “
I. Complex Molecular PhenomenaI.1 Condensed Matter and Surface Phenomena
- Photoexcitation Dynamics on the Nanoscale: O. Prezhdo, W.R. Duncan, C.F. Craig, S.V. Kilina, and B.F. Habenicht
- Ultrafast Exciton Dynamics in Molecular Systems: B. Bruggemann, D. Tsivlin, and V. May
- Exciton and Charge Transfer Dynamics in Polymer Semiconductors: E.R. Bittner and J.G.S. Ramon
- Dynamics of Resonant Electron Transfer in the Interaction Between an Atom and a Metallic Surface: J.P. Gauyacq and A.G. Borisov
I.2 From Multidimensional Dynamics to Dissipative Phenomena
- Nonadiabatic Quantum Dynamics at Symmetry-Allowed Conical Intersections: H. Koeppel
- Non-Markovian Dynamics at a Conical Intersection: Ultrafast Excited-State Processes in the Presence of an Environment: I. Burghardt
- Density Matrix Treatment of Electronically Excited Molecular Systems: D.A. Micha, A. Leathers, and B. Thorndyke
- Quantum Dynamics of Ultrafast Molecular Processes in a Condensed Phase Enviroment
- M. Thoss, I. Kondov, and H. Wang
II. New Methods for Quantum Molecular Dynmaics in Large Systems
II.1 Semiclassical Methods
- Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born-Oppenheimer Trajectories: D. Truhlar
- Time-Dependent, Direct, Nonadiabatic, Molecular Reaction Dynamics: Y. Ohrn and E. Deumens
- The Semiclassical Initial Value Series Representation of the Quantum Propagator: E. Pollak
II.2 Mixed Quantum-Classical Statistical Mechanics Methods
- Quantum Statistical Dynamics With Trajectories: G. Ciccotti, D.F. Coker, and R. Kapral
- Quantum-Classical Reaction Rate Theory: G. Hanna, H. Kim, and R. Kapral
- Linearized Non-Adiabatic Dynmaics in the Adiabatic Representation: D.F. Coker and S. Bonella
II.3 Quantum Trajectory Methods
- Atom-Surface Diffraction : A Quantum Trajectory Description: A.S. Sanz and S. Miret-Artes
- Hybrid Quantum /Classical Dynamics Using
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Bohmian Trajectories: C. Meier and J.A. Beswick
- Quantum Hydrodynamics And a New Approach to Mixed Quantum-Classical Theory: I. Burghardt, K.B. Moller and K.H. Hughes
- Quantum Hydrodynamics And a New Approach to Mixed Quantum-Classical Theory: I. Burghardt, K.B. Moller and K.H. Hughes
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Bibliographische Angaben
- 2006, XIII, 429 Seiten, Maße: 16,2 x 24,5 cm, Gebunden, Englisch
- Herausgegeben: D. A. Micha, I. Burghardt
- Verlag: Springer, Berlin
- ISBN-10: 3540344586
- ISBN-13: 9783540344582
- Erscheinungsdatum: 26.10.2006
Sprache:
Englisch
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