Pubbl/distr/stampa	Weinheim, : Wiley-VCH
Descrizione fisica	1 online resource (445 p.)
Disciplina	530.12015181
Altri autori (Persone)	GattiFabien MeyerHans-Dieter <1947-> WorthGraham
Soggetto topico	Quantum theory
Soggetto genere / forma	Electronic books.
ISBN	1-282-13989-4 9786612139895 3-527-62740-5 3-527-62741-3
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Multidimensional Quantum Dynamics; Contents; Preface; List of Contributors; List of Symbols; 1 Introduction; Part 1 Theory; 2 The Road to MCTDH; 2.1 The Standard Method; 2.2 Time-Dependent Hartree; 3 Basic MCTDH Theory; 3.1 Wavefunction Ansatz and Equations of Motion; 3.2 The Constraint Operator; 3.3 Efficiency and Memory Requirements; 3.4 Multistate Calculations; 3.5 Parametrized Basis Functions: G-MCTDH; 4 Integration Schemes; 4.1 The Variable Mean-Field (VMF) Integration Scheme; 4.2 A Simple Constant Mean-Field (CMF) Integration Scheme; 4.3 Why CMF Works; 4.4 Second-Order CMF Scheme 5 Preparation of the Initial Wavepacket5.1 Initial Wavepacket as Hartree Product; 5.2 Eigenstates and Operated Wavefunctions; 6 Analysis of the Propagated Wavepacket; 6.1 Runtime Analysis of Accuracy; 6.2 Spectra; 6.2.1 Photoabsorption Spectra; 6.2.2 Eigenvalues and Filter Diagonalization; 6.2.3 Time-Resolved Spectra; 6.3 Optimal Control; 6.4 State Populations; 6.5 Reaction Probabilities; 7 MCTDH for Density Operator; 7.1 Wavefunctions and Density Operators; 7.2 Type I Density Operators; 7.3 Type II Density Operators; 7.4 Properties of MCTDH Density Operator Propagation 8 Computing Eigenstates by Relaxation and Improved Relaxation8.1 Relaxation; 8.2 Improved Relaxation; 8.3 Technical Details; 9 Iterative Diagonalization of Operators; 9.1 Operators Defined by Propagation; 9.2 A Modified Lanczos Scheme; 9.3 The State-Averaged MCTDH Approach; 10 Correlation Discrete Variable Representation; 10.1 Introduction; 10.2 Time-Dependent Discrete Variable Representation; 10.3 Correlation Discrete Variable Representation; 10.4 Symmetry-Adapted Correlation Discrete Variable Representation; 10.5 Multidimensional Correlation Discrete Variable Representation 11 Potential Representations (potfit)11.1 Expansion in Product Basis Sets; 11.2 Optimizing the Coefficients; 11.3 Optimizing the Basis; 11.4 The potfit Algorithm; 11.5 Contraction Over One Particle; 11.6 Separable Weights; 11.7 Non-Separable Weights; 11.8 Computational Effort and Memory Request; 12 Kinetic Energy Operators; 12.1 Introduction; 12.2 Vector Parametrization and Properties of Angular Momenta; 12.2.1 Examples; 12.2.2 General Formulation; 12.2.2.1 Defining a Set of N - 1 Vectors and the Corresponding Classical Kinetic Energy 12.2.2.2 Introduction of the Body-Fixed Frame and Quantization12.2.2.3 Introduction of the Body-Fixed Projections of the Angular Momenta Associated With the N - 1 Vectors; 12.3 General Expression of KEO in Standard Polyspherical Coordinates; 12.3.1 General Expression; 12.3.1.1 Definition of the BF frame: Figure 12.3; 12.3.1.2 Polyspherical Parametrization; 12.3.1.3 Properties of the BF Projections of the Angular Momenta; 12.3.1.4 General Expression of the KEO in Polyspherical Coordinates; 12.3.1.5 Introduction of a Primitive Basis Set of Spherical Harmonics; 12.4 Examples 12.4.1 Scattering Systems: H(2) + H(2)
Record Nr.	UNINA-9910139791203321