Multidimensional Quantum Dynamics: MCTDH Theory and Applications

Copyright © 2009 Wiley-VCH Verlag GmbH & Co. KGaA

Multidimensional Quantum Dynamics: MCTDH Theory and Applications

Editor(s): Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth

Published Online: 29 JUN 2009

Print ISBN: 9783527320189

Online ISBN: 9783527627400

DOI: 10.1002/9783527627400

About this Book

Product Information

About The Product

The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There then follows a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be tackled by MCTDH.
The result is handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and software producers.

Table of contents

    1. You have free access to this content
      Front Matter (pages I–XXIII)

    1. Chapter 1

      Introduction (pages 1–7)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

  3. Part 1: Theory

    1. Chapter 2

      The Road to MCTDH (pages 9–15)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    2. Chapter 3

      Basic MCTDH Theory (pages 17–30)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    3. Chapter 4

      Integration Schemes (pages 31–35)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    4. Chapter 5

      Preparation of the Initial Wavepacket (pages 37–40)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    5. Chapter 6

      Analysis of the Propagated Wavepacket (pages 41–55)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    6. Chapter 7

      MCTDH for Density Operator (pages 57–62)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    7. Chapter 8

      Computing Eigenstates by Relaxation and Improved Relaxation (pages 63–67)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    8. Chapter 9

      Iterative Diagonalization of Operators (pages 69–71)

      Fermín Huarte-Larrañaga and Uwe Manthe

    9. Chapter 10

      Correlation Discrete Variable Representation (CDVR) (pages 73–80)

      Fermín Huarte-Larrañaga and Uwe Manthe

    10. Chapter 11

      Potential Representations (potfit) (pages 81–89)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

    11. Chapter 12

      Kinetic Energy Operators (pages 91–110)

      Prof. Hans-Dieter Meyer, Dr. Fabien Gatti and Dr. Graham A. Worth

  4. Part 2: Extension to New Areas

    1. Chapter 13

      Direct Dynamics with Quantum Nuclei (pages 111–129)

      Benjamin Lasorne and Dr. Graham A. Worth

    2. Chapter 14

      Multilayer Formulation of the Multiconfiguration Time-Dependent Hartree Theory (pages 131–147)

      Haobin Wang and Michael Thoss

    3. Chapter 15

      Shared Memory Parallelization of the Multiconfiguration Time-Dependent Hartree Method (pages 149–160)

      Michael Brill and Prof. Hans-Dieter Meyer

    4. Chapter 16

      Strongly Driven Few-Fermion Systems – MCTDHF (pages 161–183)

      Gerald Jordan and Armin Scrinzi

    5. Chapter 17

      The Multiconfigurational Time-Dependent Hartree Method for Identical Particles and Mixtures Thereof (pages 185–207)

      Ofir E. Alon, Alexej I. Streltsov and Lorenz S. Cederbaum

  5. Part 3: Applications

    1. Chapter 18

      Multidimensional Non-Adiabatic Dynamics (pages 209–230)

      Dr. Graham A. Worth, Horst Köppel, Etienne Gindensperger and Lorenz S. Cederbaum

    2. Chapter 19

      MCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical Reactions (pages 231–247)

      Fermín Huarte-Larrañaga and Uwe Manthe

    3. Chapter 20

      Reactive and Non-Reactive Scattering of Molecules from Surfaces (pages 249–273)

      Geert-Jan Kroes, Rob van Harrevelt and Cédric Crespos

    4. Chapter 21

      Intramolecular Vibrational Energy Redistribution and Infrared Spectroscopy (pages 275–291)

      Dr. Fabien Gatti and Christophe Iung

    5. Chapter 22

      Open System Quantum Dynamics with Discretized Environments (pages 293–309)

      Mathias Nest

    6. Chapter 23

      Proton Transfer and Hydrated Proton in Small Water Systems (pages 311–333)

      Oriol Vendrell and Prof. Hans-Dieter Meyer

    7. Chapter 24

      Laser-Driven Dynamics and Quantum Control of Molecular Wavepackets (pages 335–353)

      Oliver Kühn

    8. Chapter 25

      Polyatomic Dynamics of Dissociative Electron Attachment to Water Using MCTDH (pages 355–374)

      Daniel J. Haxton, Thomas N. Rescigno and C. William McCurdy

    9. Chapter 26

      Ultracold Few-Boson Systems in Traps (pages 375–387)

      Sascha Zöllner, Hans-Dieter Meyer and Peter Schmelcher

    1. You have free access to this content
      References (pages 389–406)

    1. You have free access to this content
      Index (pages 407–419)

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