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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.
List of contents
IntroductionTHEORYThe Road to MCTDHBasic MCTDH TheoryIntegration SchemesPreparation of the Initial WavepacketAnalysis of the Propagated Wave PacketMCTDH for Density OperatorsComputing Eigenstates by Relaxation and Improved RelaxationIterative Diagonalzation of OperatorsCorrelation Discrete Variable RepresenationPotential Representations (potfit)Kinetic Energy OperatorsEXTENSION TO NEW AREASDirect Dynamics with Quantum NucleiMultilayer Formulation of the Multiconfiguration Time-Dependent Hartree TheoryShared Memory Parallelization of the Multiconfiguration Time-Dependent Hartree MethodStrongly Driven Few-Fermion Systems - MCTDHFThe Multiconfigurational Time-Dependent Hartree Method for Identical Particles and Mixtures ThereofAPPLICATIONSMultidimensional Non-Adiabatic DynamicsMCTDH Calculation of Flux Correlation Functions: Rates and Reaction Probabilities for Polyatomic Chemical ReactionsReactive and Non-Reactive Scattering of Molecules From SurfacesIntramolecular Vibrational Energy Redistribution and Infrared SpectroscopyOpen System Quantum Dynamics with Discretized EnvironmentsProton Transfer and Hydrated Proton in Small Water SystemsLaser-Driven Dynamics and Quantum Control of Molecular WavepacketsPolyatomic Dynamics of Dissociative Electron Attachment to Water Using MCTDHUltracold Few-Boson Systems in Traps
About the author
Hans-Dieter Meyer is apl. Professor at the University of Heidelberg. He received his PhD in 1978 from the University of Göttingen under the supervision of Professor J.P. Toennies. A postdoctoral year working with W.H. Miller at Berkeley followed before he moved to Heidelberg in 1980. He has published more than 170 articles in refereed journals treating various problems including heavy-particle scattering, electron scattering, computation of resonances, semiclassical methods, quantum chaos, vibronic coupling, system-bath problems, and internal vibrational energy transfer. Over the last decade, this work was mainly concentrated on the development and application of the MCTDH method.
Fabien Gatti is Research Associate Professor in the French Centre National de Recherche Scientifique (CNRS). He studied at the Ecole Normale Supérieure de Cachan, has an aggregation in chemistry and received a Masters degree in quantum physics at the Ecole Normale Supérieure of Paris (1996). He received his PhD in 1999 under supervision of Professor C. Iung in Montpellier. He spent a postdoctoral year in Heidelberg working with Professor Hans-Dieter Meyer before moving to Montpellier in 2002. His present work is concentrated on MCTDH and the derivation of kinetic energy operators in curvilinear coordinates.
Graham Worth is a Research Fellow at the University of Birmingham. He studied chemistry at the University of Oxford and obtained his DPhil in 1992 under the supervision of Prof. W.G. Richards. Postdoctoral studies followed in Heidelberg, first at the EMBL, then at the University as a Marie-Curie Fellow, where he worked with Hans-Dieter Meyer on the development and implementation of the MCTDH method. After working at King?s College London and Imperial College he moved to Birmingham in 2005. His main research interest is the simulation and understanding of ultrafast laser experiments.
Summary
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.
