LEADER 05320nam 2200661Ia 450 001 9911020472203321 005 20200520144314.0 010 $a9786612139895 010 $a9781282139893 010 $a1282139894 010 $a9783527627400 010 $a3527627405 010 $a9783527627417 010 $a3527627413 035 $a(CKB)1000000000785824 035 $a(EBL)481543 035 $a(OCoLC)441894386 035 $a(SSID)ssj0000206428 035 $a(PQKBManifestationID)11200945 035 $a(PQKBTitleCode)TC0000206428 035 $a(PQKBWorkID)10227039 035 $a(PQKB)10826274 035 $a(MiAaPQ)EBC481543 035 $a(Perlego)2765042 035 $a(EXLCZ)991000000000785824 100 $a20081125d2009 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aMultidimensional quantum dynamics $eMCTDH theory and applications /$fedited by Hans-Dieter Meyer, Fabien Gatti, Graham A. Worth 210 $aWeinheim $cWiley-VCH ;$aChichester$d2009 215 $a1 online resource (445 p.) 300 $aDescription based upon print version of record. 311 08$a9783527320189 311 08$a3527320180 320 $aIncludes bibliographical references and index. 327 $aMultidimensional 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 327 $a5 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 327 $a8 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 327 $a11 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 327 $a12.2.2.2 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 327 $a12.4.1 Scattering Systems: H(2) + H(2) 330 $aThe 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 606 $aQuantum theory 615 0$aQuantum theory. 676 $a530.12015181 701 $aGatti$b Fabien$0937033 701 $aMeyer$b Hans-Dieter$f1947-$01842281 701 $aWorth$b Graham$01842282 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9911020472203321 996 $aMultidimensional quantum dynamics$94422316 997 $aUNINA