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Molecular Quantum Dynamics : From Theory to Applications / / edited by Fabien Gatti
| Molecular Quantum Dynamics : From Theory to Applications / / edited by Fabien Gatti |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (281 p.) |
| Disciplina | 539.6 |
| Collana | Physical Chemistry in Action |
| Soggetto topico |
Chemistry, Physical and theoretical
Physical chemistry Chemometrics Quantum computers Spectroscopy Theoretical and Computational Chemistry Physical Chemistry Math. Applications in Chemistry Quantum Computing Spectroscopy/Spectrometry |
| ISBN | 3-642-45290-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | From the Contents: Introduction and Conceptual Background -- Elementary Molecule-Surface Scattering Processes relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations -- Tunneling in Unimolecular and Bimolecular Reactions -- Reactive Scattering and Resonance. |
| Record Nr. | UNINA-9910298461003321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multidimensional quantum dynamics [[electronic resource] ] : MCTDH theory and applications / / edited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth
| Multidimensional quantum dynamics [[electronic resource] ] : MCTDH theory and applications / / edited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth |
| 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 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multidimensional quantum dynamics [[electronic resource] ] : MCTDH theory and applications / / edited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth
| Multidimensional quantum dynamics [[electronic resource] ] : MCTDH theory and applications / / edited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth |
| 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 |
| 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-9910831165703321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multidimensional quantum dynamics : MCTDH theory and applications / / edited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth
| Multidimensional quantum dynamics : MCTDH theory and applications / / edited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth |
| 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 |
| ISBN |
9786612139895
9781282139893 1282139894 9783527627400 3527627405 9783527627417 3527627413 |
| 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-9911020472203321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||