{"product_id":"quantum-chemistry-and-dynamics-of-excited-states-9781119417750","title":"Quantum Chemistry and Dynamics of Excited States","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cp\u003e\u003cb\u003eAn introduction to the rapidly evolving methodology of electronic excited states\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eFor academic researchers, postdocs, graduate and undergraduate students, \u003ci\u003eQuantum Chemistry and Dynamics of Excited States: Methods and Applications\u003c\/i\u003e reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry.\u003c\/p\u003e \u003cp\u003eAn excellent reference for both researchers and students, \u003ci\u003eExcited States\u003c\/i\u003e provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003c\/p\u003e\u003cp\u003eList of Contributors xix\u003c\/p\u003e \u003cp\u003ePreface xxiii\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Motivation and Basic Concepts \u003c\/b\u003e\u003cb\u003e1\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eSandra G\u003c\/i\u003e\u003ci\u003eómez, Ignacio Fdez. Galv\u003c\/i\u003e\u003ci\u003eán, Roland Lindh, and Leticia Gonzalez\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e1.1 Mission and Motivation 1\u003c\/p\u003e \u003cp\u003e1.2 Atomic Units 4\u003c\/p\u003e \u003cp\u003e1.3 The Molecular Hamiltonian 5\u003c\/p\u003e \u003cp\u003e1.4 Dirac or Bra-Ket Notation 6\u003c\/p\u003e \u003cp\u003e1.5 Index Definitions 7\u003c\/p\u003e \u003cp\u003e1.6 Second Quantization Formalism 7\u003c\/p\u003e \u003cp\u003e1.7 Born–Oppenheimer Approximation and Potential Energy Surfaces 9\u003c\/p\u003e \u003cp\u003e1.8 Adiabatic Versus Diabatic Representations 10\u003c\/p\u003e \u003cp\u003e1.9 Conical Intersections 11\u003c\/p\u003e \u003cp\u003e1.10 Further Reading 12\u003c\/p\u003e \u003cp\u003e1.11 Acknowledgments 12\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart I Quantum Chemistry \u003c\/b\u003e\u003cb\u003e13\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Time-Dependent Density Functional Theory \u003c\/b\u003e\u003cb\u003e15\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eMiquel Huix-Rotllant, Nicolas Ferre, and Mario Barbatti\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2.1 Introduction 15\u003c\/p\u003e \u003cp\u003e2.2 TDDFT Fundamentals 16\u003c\/p\u003e \u003cp\u003e2.2.1 The Runge–Gross Theorems 16\u003c\/p\u003e \u003cp\u003e2.2.2 The Time-Dependent Kohn–Sham Approach 18\u003c\/p\u003e \u003cp\u003e2.2.3 Solutions of Time-Dependent Kohn–Sham Equations 19\u003c\/p\u003e \u003cp\u003e2.2.3.1 Real-Time TDDFT 19\u003c\/p\u003e \u003cp\u003e2.2.3.2 Linear-Response TDDFT 20\u003c\/p\u003e \u003cp\u003e2.3 Linear-Response TDDFT in Action 22\u003c\/p\u003e \u003cp\u003e2.3.1 Vertical Excitations and Energy Surfaces 22\u003c\/p\u003e \u003cp\u003e2.3.1.1 Vertical Excitations: How Good are They? 23\u003c\/p\u003e \u003cp\u003e2.3.1.2 Reconstructed Energy Surfaces: How Good are They? 25\u003c\/p\u003e \u003cp\u003e2.3.2 Conical Intersections 28\u003c\/p\u003e \u003cp\u003e2.3.3 Coupling Terms and Auxiliary Wave Functions 30\u003c\/p\u003e \u003cp\u003e2.3.3.1 The Casida Ansatz 30\u003c\/p\u003e \u003cp\u003e2.3.3.2 Time-Derivative Non-Adiabatic Couplings 31\u003c\/p\u003e \u003cp\u003e2.3.4 Non-Adiabatic Dynamics 32\u003c\/p\u003e \u003cp\u003e2.4 Excited States and Dynamics with TDDFT Variants and Beyond 34\u003c\/p\u003e \u003cp\u003e2.5 Conclusions 35\u003c\/p\u003e \u003cp\u003eAcknowledgments 36\u003c\/p\u003e \u003cp\u003eReferences 36\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Multi-Configurational Density Functional Theory: Progress and Challenges \u003c\/b\u003e\u003cb\u003e47\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eErik Donovan Hedeg\u003c\/i\u003e\u003ci\u003eård\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3.1 Introduction 47\u003c\/p\u003e \u003cp\u003e3.2 Wave Function Theory 50\u003c\/p\u003e \u003cp\u003e3.3 Kohn–Sham Density Functional Theory 50\u003c\/p\u003e \u003cp\u003e3.3.1 Density Functional Approximations 53\u003c\/p\u003e \u003cp\u003e3.3.2 Density Functional Theory for Excited States 54\u003c\/p\u003e \u003cp\u003e3.3.2.1 Issues Within the Time-Dependent Density Functional Theory Ansatz 55\u003c\/p\u003e \u003cp\u003e3.3.2.2 Self-Interaction Error 55\u003c\/p\u003e \u003cp\u003e3.3.2.3 Degeneracies, Near-Degeneracies and the Symmetry Dilemma 56\u003c\/p\u003e \u003cp\u003e3.4 Multi-Configurational Density Functional Theory 57\u003c\/p\u003e \u003cp\u003e3.4.1 Semi-Empirical Multi-Configurational Density Functional Theory 57\u003c\/p\u003e \u003cp\u003e3.4.2 Multi-Configurational Density Functional Theory Based the On-Top Pair Density 58\u003c\/p\u003e \u003cp\u003e3.4.2.1 Density Matrices and the On-Top Pair Density 59\u003c\/p\u003e \u003cp\u003e3.4.2.2 Energy Functional and Excited States with the On-Top Pair Density 60\u003c\/p\u003e \u003cp\u003e3.4.3 Multi-Configurational Density Functional Theory Based on Range-Separation 61\u003c\/p\u003e \u003cp\u003e3.4.3.1 Energy Functional and Excited States in Range-Separated Methods 62\u003c\/p\u003e \u003cp\u003e3.4.3.2 The Range-Separation Parameter in Excited State Calculations 62\u003c\/p\u003e \u003cp\u003e3.5 Illustrative Examples 64\u003c\/p\u003e \u003cp\u003e3.5.1 Excited States of Organic Molecules 64\u003c\/p\u003e \u003cp\u003e3.5.2 Excited States for a Transition Metal Complex 65\u003c\/p\u003e \u003cp\u003e3.6 Outlook 66\u003c\/p\u003e \u003cp\u003eAcknowledgments 67\u003c\/p\u003e \u003cp\u003eReferences 67\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Equation-of-Motion Coupled-Cluster Models \u003c\/b\u003e\u003cb\u003e77\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eMonika Musiał\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 77\u003c\/p\u003e \u003cp\u003e4.2 Theoretical Background 79\u003c\/p\u003e \u003cp\u003e4.2.1 Coupled-ClusterWave Function 79\u003c\/p\u003e \u003cp\u003e4.2.2 The Equation-of-Motion Approach 80\u003c\/p\u003e \u003cp\u003e4.2.3 Similarity-Transformed Hamiltonian 81\u003c\/p\u003e \u003cp\u003e4.2.4 Davidson Diagonalization Algorithm 82\u003c\/p\u003e \u003cp\u003e4.3 Excited States: EE-EOM-CC 84\u003c\/p\u003e \u003cp\u003e4.3.1 EE-EOM-CCSD Model 84\u003c\/p\u003e \u003cp\u003e4.3.2 EE-EOM-CCSDT Model 86\u003c\/p\u003e \u003cp\u003e4.3.3 EE-EOM-CC Results 87\u003c\/p\u003e \u003cp\u003e4.4 Ionized States: IP-EOM-CC 89\u003c\/p\u003e \u003cp\u003e4.4.1 IP-EOM-CCSD Model 89\u003c\/p\u003e \u003cp\u003e4.4.2 IP-EOM-CCSDT Model 89\u003c\/p\u003e \u003cp\u003e4.4.3 IP-EOM-CC Results 90\u003c\/p\u003e \u003cp\u003e4.5 Electron-Attached States: EA-EOM-CC 91\u003c\/p\u003e \u003cp\u003e4.5.1 EA-EOM-CCSD Model 92\u003c\/p\u003e \u003cp\u003e4.5.2 EA-EOM-CCSDT Model 92\u003c\/p\u003e \u003cp\u003e4.5.3 EA-EOM-CC Results 92\u003c\/p\u003e \u003cp\u003e4.6 Doubly-Ionized States: DIP-EOM-CC 94\u003c\/p\u003e \u003cp\u003e4.6.1 DIP-EOM-CCSD Model 95\u003c\/p\u003e \u003cp\u003e4.6.2 DIP-EOM-CCSDT Model 95\u003c\/p\u003e \u003cp\u003e4.6.3 DIP-EOM-CC Results 96\u003c\/p\u003e \u003cp\u003e4.7 Doubly Electron-Attached States: DEA-EOM-CC 97\u003c\/p\u003e \u003cp\u003e4.7.1 DEA-EOM-CCSD Model 98\u003c\/p\u003e \u003cp\u003e4.7.2 DEA-EOM-CCSDT Model 98\u003c\/p\u003e \u003cp\u003e4.7.3 DEA-EOM-CC Results 98\u003c\/p\u003e \u003cp\u003e4.8 Size-Extensivity Issue in the EOM-CC Theory 100\u003c\/p\u003e \u003cp\u003e4.9 Final Remarks 102\u003c\/p\u003e \u003cp\u003eReferences 103\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 The Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator \u003c\/b\u003e\u003cb\u003e109\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eAndreas Dreuw\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5.1 Original Derivation via Green’s Functions 110\u003c\/p\u003e \u003cp\u003e5.2 The Intermediate State Representation 112\u003c\/p\u003e \u003cp\u003e5.3 Calculation of Excited State Properties and Analysis 114\u003c\/p\u003e \u003cp\u003e5.3.1 Excited State Properties 114\u003c\/p\u003e \u003cp\u003e5.3.2 Excited-State Wave Function and Density Analyses 116\u003c\/p\u003e \u003cp\u003e5.4 Properties and Limitations of ADC 117\u003c\/p\u003e \u003cp\u003e5.5 Variants of EE-ADC 119\u003c\/p\u003e \u003cp\u003e5.5.1 Extended ADC(2) 119\u003c\/p\u003e \u003cp\u003e5.5.2 Unrestricted EE-ADC Schemes 120\u003c\/p\u003e \u003cp\u003e5.5.3 Spin-Flip EE-ADC Schemes 121\u003c\/p\u003e \u003cp\u003e5.5.4 Spin-Opposite-Scaled ADC Schemes 122\u003c\/p\u003e \u003cp\u003e5.5.5 Core-Valence Separated (CVS) EE-ADC 123\u003c\/p\u003e \u003cp\u003e5.6 Describing Molecular Photochemistry with ADC Methods 125\u003c\/p\u003e \u003cp\u003e5.6.1 Potential Energy Surfaces 125\u003c\/p\u003e \u003cp\u003e5.6.2 Environment Models within ADC 126\u003c\/p\u003e \u003cp\u003e5.7 Brief Summary and Perspective 126\u003c\/p\u003e \u003cp\u003eBibliography 127\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Foundation of Multi-Configurational Quantum Chemistry \u003c\/b\u003e\u003cb\u003e133\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eGiovanni Li Manni, Kai Guther, Dongxia Ma, and Werner Dobrautz\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6.1 Scaling Problem in FCI, CAS and RASWave Functions 136\u003c\/p\u003e \u003cp\u003e6.2 Factorization and Coupling of Slater Determinants 138\u003c\/p\u003e \u003cp\u003e6.2.1 Slater Condon Rules 140\u003c\/p\u003e \u003cp\u003e6.3 Configuration State Functions 141\u003c\/p\u003e \u003cp\u003e6.3.1 The Unitary Group Approach (UGA) 142\u003c\/p\u003e \u003cp\u003e6.3.1.1 Analogy between CSFs and Spherical Harmonics 143\u003c\/p\u003e \u003cp\u003e6.3.1.2 Gel’fand-Tsetlin Basis 143\u003c\/p\u003e \u003cp\u003e6.3.1.3 Paldus andWeyl Tables 145\u003c\/p\u003e \u003cp\u003e6.3.1.4 The Step-Vector 148\u003c\/p\u003e \u003cp\u003e6.3.2 The Graphical Unitary Group Approach (GUGA) 148\u003c\/p\u003e \u003cp\u003e6.3.3 Evaluation of Non-Vanishing Hamiltonian Matrix Elements 153\u003c\/p\u003e \u003cp\u003e6.3.3.1 One-Body Coupling Coefficients 154\u003c\/p\u003e \u003cp\u003e6.3.3.2 Two-Body Matrix Elements 157\u003c\/p\u003e \u003cp\u003e6.4 Configuration Interaction Eigenvalue Problem 158\u003c\/p\u003e \u003cp\u003e6.4.1 Iterative Methods 159\u003c\/p\u003e \u003cp\u003e6.4.1.1 Lanczos Algorithm 159\u003c\/p\u003e \u003cp\u003e6.4.1.2 Davidson Algorithm 160\u003c\/p\u003e \u003cp\u003e6.4.2 Direct-CI Algorithm 162\u003c\/p\u003e \u003cp\u003e6.5 The CASSCF Method 165\u003c\/p\u003e \u003cp\u003e6.5.1 The MCSCF Parameterization 167\u003c\/p\u003e \u003cp\u003e6.5.2 The MCSCF Gradient and Hessian 169\u003c\/p\u003e \u003cp\u003e6.5.3 One-Step and Two-Step Procedures 170\u003c\/p\u003e \u003cp\u003e6.5.4 Augmented Hessian Method 171\u003c\/p\u003e \u003cp\u003e6.5.5 Matrix form of the First and Second Derivatives in MCSCF 171\u003c\/p\u003e \u003cp\u003e6.5.6 Quadratically Converging Method with Optimal Convergence 175\u003c\/p\u003e \u003cp\u003e6.5.7 Orbital-CI Coupling Terms 178\u003c\/p\u003e \u003cp\u003e6.5.8 Super-CI for the Orbital Optimization 179\u003c\/p\u003e \u003cp\u003e6.5.9 Redundancy of Active Orbital Rotations 181\u003c\/p\u003e \u003cp\u003e6.6 Restricted and Generalized Active Space Wave Functions 182\u003c\/p\u003e \u003cp\u003e6.6.1 GUGA Applied to CAS, RAS and GAS Wave Functions 184\u003c\/p\u003e \u003cp\u003e6.6.2 Redundancies in GASSCF Orbital Rotations 186\u003c\/p\u003e \u003cp\u003e6.6.3 MCSCF Molecular Orbitals 187\u003c\/p\u003e \u003cp\u003e6.6.4 GASSCF Applied to the Gd2 Molecule 188\u003c\/p\u003e \u003cp\u003e6.7 Excited States 189\u003c\/p\u003e \u003cp\u003e6.7.1 Multi-State CI Solver 190\u003c\/p\u003e \u003cp\u003e6.7.2 State-Specific and State-Averaged MCSCF 191\u003c\/p\u003e \u003cp\u003e6.8 Stochastic Multiconfigurational Approaches 191\u003c\/p\u003e \u003cp\u003e6.8.1 FCIQMC Working Equation 192\u003c\/p\u003e \u003cp\u003e6.8.2 Multi-Wave Function Approach for Excited States 196\u003c\/p\u003e \u003cp\u003e6.8.3 Sampling Reduced Density Matrices 196\u003c\/p\u003e \u003cp\u003eBibliography 198\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 The Density Matrix Renormalization Group for Strong Correlation in Ground and Excited States \u003c\/b\u003e\u003cb\u003e205\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eLeon Freitag and Markus Reiher\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7.1 Introduction 205\u003c\/p\u003e \u003cp\u003e7.2 DMRG Theory 207\u003c\/p\u003e \u003cp\u003e7.2.1 Renormalization Group Formulation 207\u003c\/p\u003e \u003cp\u003e7.2.2 Matrix Product States and Matrix Product Operators 210\u003c\/p\u003e \u003cp\u003e7.2.3 MPS-MPO Formulation of DMRG 214\u003c\/p\u003e \u003cp\u003e7.2.4 Connection between the Renormalization Group and the MPS-MPO Formulation of DMRG 217\u003c\/p\u003e \u003cp\u003e7.2.5 Developments to Enhance DMRG Convergence and Performance 218\u003c\/p\u003e \u003cp\u003e7.3 DMRG and Orbital Entanglement 218\u003c\/p\u003e \u003cp\u003e7.4 DMRG in Practice 220\u003c\/p\u003e \u003cp\u003e7.4.1 Calculating Excited States with DMRG 220\u003c\/p\u003e \u003cp\u003e7.4.2 Factors Affecting the DMRG Convergence and Accuracy 220\u003c\/p\u003e \u003cp\u003e7.4.3 Post-DMRG Methods for Dynamic Correlation and Environment Effects 221\u003c\/p\u003e \u003cp\u003e7.4.4 Analytical Energy Gradients and Non-Adiabatic Coupling Matrix Elements 222\u003c\/p\u003e \u003cp\u003e7.4.5 Tensor Network States 224\u003c\/p\u003e \u003cp\u003e7.5 Applications in Quantum Chemistry 225\u003c\/p\u003e \u003cp\u003e7.6 Conclusions 230\u003c\/p\u003e \u003cp\u003eAcknowledgment 231\u003c\/p\u003e \u003cp\u003eReferences 231\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Excited-State Calculations with Quantum Monte Carlo \u003c\/b\u003e\u003cb\u003e247\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eJonas Feldt and Claudia Filippi\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8.1 Introduction 247\u003c\/p\u003e \u003cp\u003e8.2 Variational Monte Carlo 249\u003c\/p\u003e \u003cp\u003e8.3 Diffusion Monte Carlo 252\u003c\/p\u003e \u003cp\u003e8.4 Wave Functions and their Optimization 256\u003c\/p\u003e \u003cp\u003e8.4.1 Stochastic Reconfiguration Method 258\u003c\/p\u003e \u003cp\u003e8.4.2 Linear Method 259\u003c\/p\u003e \u003cp\u003e8.5 Excited States 261\u003c\/p\u003e \u003cp\u003e8.5.1 Energy-Based Methods 261\u003c\/p\u003e \u003cp\u003e8.5.2 Time-Dependent Linear-Response VMC 263\u003c\/p\u003e \u003cp\u003e8.5.3 Variance-Based Methods 264\u003c\/p\u003e \u003cp\u003e8.6 Applications to Excited States of Molecular Systems 265\u003c\/p\u003e \u003cp\u003e8.7 Alternatives to Diffusion Monte Carlo 269\u003c\/p\u003e \u003cp\u003eBibliography 270\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Multi-Reference Configuration Interaction \u003c\/b\u003e\u003cb\u003e277\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eFelix Plasser and Hans Lischka\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 277\u003c\/p\u003e \u003cp\u003e9.2 Basics 278\u003c\/p\u003e \u003cp\u003e9.2.1 Configuration Interaction and the Variational Principle 278\u003c\/p\u003e \u003cp\u003e9.2.2 The Size-Extensivity Problem of Truncated CI 280\u003c\/p\u003e \u003cp\u003e9.2.3 Multi-Reference Configuration Spaces 282\u003c\/p\u003e \u003cp\u003e9.2.4 Many-Electron Basis Functions: Determinants and CSFs 286\u003c\/p\u003e \u003cp\u003e9.2.5 Workflow 287\u003c\/p\u003e \u003cp\u003e9.3 Types of MRCI 289\u003c\/p\u003e \u003cp\u003e9.3.1 Uncontracted and Contracted MRCI 289\u003c\/p\u003e \u003cp\u003e9.3.2 MRCI with Extensivity Corrections 291\u003c\/p\u003e \u003cp\u003e9.3.3 Types of Selection Schemes 293\u003c\/p\u003e \u003cp\u003e9.3.4 Construction of Orbitals 293\u003c\/p\u003e \u003cp\u003e9.4 Popular Implementations 294\u003c\/p\u003e \u003cp\u003e9.5 Conclusions 295\u003c\/p\u003e \u003cp\u003eReferences 295\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Multi-Configurational Reference Perturbation Theory with a CASSCF Reference Function \u003c\/b\u003e\u003cb\u003e299\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eRoland Lindh and Ignacio Fdez. Galv\u003c\/i\u003e\u003ci\u003eán\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10.1 Rayleigh–Schrödinger Perturbation Theory 300\u003c\/p\u003e \u003cp\u003e10.1.1 The Single-State Theory 300\u003c\/p\u003e \u003cp\u003e10.1.1.1 The Conventional Projectional Derivation 300\u003c\/p\u003e \u003cp\u003e10.1.1.2 The Bi-Variational Approach 304\u003c\/p\u003e \u003cp\u003e10.1.2 Convergence Properties and Intruder States 308\u003c\/p\u003e \u003cp\u003e10.1.2.1 Real and Imaginary Shift Techniques 310\u003c\/p\u003e \u003cp\u003e10.2 Møller–Plesset Perturbation Theory 313\u003c\/p\u003e \u003cp\u003e10.2.1 The Reference Function 314\u003c\/p\u003e \u003cp\u003e10.2.2 The Partitioning of the Hamiltonian 315\u003c\/p\u003e \u003cp\u003e10.2.3 The First-Order Interacting Space and Second-Order Energy Correction 316\u003c\/p\u003e \u003cp\u003e10.3 State-Specific Multi-Configurational Reference Perturbation Methods 320\u003c\/p\u003e \u003cp\u003e10.3.1 The Generation of the Reference Hamiltonian 321\u003c\/p\u003e \u003cp\u003e10.3.2 CAS-MP2 Theory 322\u003c\/p\u003e \u003cp\u003e10.3.3 CASPT2 Theory 323\u003c\/p\u003e \u003cp\u003e10.3.3.1 The Partitioning of the Hamiltonian 324\u003c\/p\u003e \u003cp\u003e10.3.3.2 The First-Order Interacting Space 325\u003c\/p\u003e \u003cp\u003e10.3.3.3 Other Active Space References 328\u003c\/p\u003e \u003cp\u003e10.3.3.4 Benchmark Results 329\u003c\/p\u003e \u003cp\u003e10.3.3.5 IPEA Shift 330\u003c\/p\u003e \u003cp\u003e10.3.4 MRMP2 Theory 331\u003c\/p\u003e \u003cp\u003e10.3.4.1 The Partitioning of the Hamiltonian 331\u003c\/p\u003e \u003cp\u003e10.3.4.2 The First-Order Interacting Space 332\u003c\/p\u003e \u003cp\u003e10.3.5 NEVPT2 Theory 333\u003c\/p\u003e \u003cp\u003e10.3.5.1 The Partitioning of the Hamiltonian 333\u003c\/p\u003e \u003cp\u003e10.3.5.2 The First-Order Interacting Space 335\u003c\/p\u003e \u003cp\u003e10.3.6 Performance Improvements 336\u003c\/p\u003e \u003cp\u003e10.4 Quasi-Degenerate Perturbation Theory 338\u003c\/p\u003e \u003cp\u003e10.5 Multi-State Multi-Configurational Reference Perturbation Methods 341\u003c\/p\u003e \u003cp\u003e10.5.1 Multi-State CASPT2 Theory 341\u003c\/p\u003e \u003cp\u003e10.5.2 Extended MS-CASPT2 Theory 342\u003c\/p\u003e \u003cp\u003e10.6 Summary and Outlook 343\u003c\/p\u003e \u003cp\u003eAcknowledgments 345\u003c\/p\u003e \u003cp\u003eReferences 345\u003c\/p\u003e \u003cp\u003eAppendix 350\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart II Nuclear Dynamics \u003c\/b\u003e\u003cb\u003e355\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Exact Quantum Dynamics (Wave Packets) in Reduced Dimensionality \u003c\/b\u003e\u003cb\u003e357\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eSebastian Reiter, Daniel Keefer, and Regina de Vivie-Riedle\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11.1 Introduction 357\u003c\/p\u003e \u003cp\u003e11.2 Fundamentals of Molecular Quantum Dynamics 358\u003c\/p\u003e \u003cp\u003e11.2.1 Wave Packet Dynamics 358\u003c\/p\u003e \u003cp\u003e11.2.2 Time-Propagator Schemes 360\u003c\/p\u003e \u003cp\u003e11.2.3 Excited State Wave Packet Dynamics 362\u003c\/p\u003e \u003cp\u003e11.2.4 Surfaces and Coupling Elements in Reactive Coordinates 362\u003c\/p\u003e \u003cp\u003e11.3 Choice of Dynamical Coordinates and Hamiltonian in Reduced Dimensionality 364\u003c\/p\u003e \u003cp\u003e11.3.1 Manual Selection by Chemical Intuition 364\u003c\/p\u003e \u003cp\u003e11.3.2 The \u003ci\u003eG\u003c\/i\u003e-Matrix Formalism 365\u003c\/p\u003e \u003cp\u003e11.3.2.1 General Setup 366\u003c\/p\u003e \u003cp\u003e11.3.2.2 Practical Computation of the \u003ci\u003eG\u003c\/i\u003e-Matrix Elements 367\u003c\/p\u003e \u003cp\u003e11.3.2.3 Photorelaxation of Uracil in Linear Reactive Coordinates 367\u003c\/p\u003e \u003cp\u003e11.3.3 Automatic Generation of Linear Coordinates 369\u003c\/p\u003e \u003cp\u003e11.3.3.1 IRC Based Approach 369\u003c\/p\u003e \u003cp\u003e11.3.3.2 Trajectory-Based Approach 371\u003c\/p\u003e \u003cp\u003e11.3.3.3 Comparison of Both Techniques for Linear Subspaces 372\u003c\/p\u003e \u003cp\u003e11.3.4 Automatic Generation of Non-Linear Coordinates 374\u003c\/p\u003e \u003cp\u003e11.4 Summary and Further Remarks 378\u003c\/p\u003e \u003cp\u003eReferences 379\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Multi-Configuration Time-Dependent Hartree Methods: From Quantum to Semiclassical and Quantum-Classical \u003c\/b\u003e\u003cb\u003e383\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eM. Bonfanti, G. A. Worth, and I. Burghardt\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12.1 Introduction 383\u003c\/p\u003e \u003cp\u003e12.2 Time-Dependent Variational Principle and MCTDH 385\u003c\/p\u003e \u003cp\u003e12.2.1 Variational Principle and Tangent Space Projections 385\u003c\/p\u003e \u003cp\u003e12.2.2 MCTDH: Variational Multi-Configurational Wave Functions 386\u003c\/p\u003e \u003cp\u003e12.2.2.1 MCTDH Wave Function \u003ci\u003eAnsatz \u003c\/i\u003e386\u003c\/p\u003e \u003cp\u003e12.2.2.2 MCTDH Equations of Motion 388\u003c\/p\u003e \u003cp\u003e12.2.3 ML-MCTDH: Hierarchical Representations 389\u003c\/p\u003e \u003cp\u003e12.3 Gaussian-Based MCTDH 390\u003c\/p\u003e \u003cp\u003e12.3.1 G-MCTDH and vMCG 390\u003c\/p\u003e \u003cp\u003e12.3.1.1 G-MCTDH Wave Function Ansatz 391\u003c\/p\u003e \u003cp\u003e12.3.1.2 G-MCTDH Equations of Motion 392\u003c\/p\u003e \u003cp\u003e12.3.1.3 vMCG Equations of Motion 393\u003c\/p\u003e \u003cp\u003e12.3.2 2L-GMCTDH 394\u003c\/p\u003e \u003cp\u003e12.3.2.1 Wave Function Ansatz 394\u003c\/p\u003e \u003cp\u003e12.3.2.2 Equations of Motion 395\u003c\/p\u003e \u003cp\u003e12.4 Quantum-Classical Multi-Configurational Approaches 396\u003c\/p\u003e \u003cp\u003e12.4.1 Quantum-Classical Limit of G-MCTDH 396\u003c\/p\u003e \u003cp\u003e12.4.2 Quantum-Classical Scheme with Finite-Width Wave Packets 398\u003c\/p\u003e \u003cp\u003e12.4.3 Related Approaches 399\u003c\/p\u003e \u003cp\u003e12.5 How to use MCTDH \u0026amp; Co 399\u003c\/p\u003e \u003cp\u003e12.6 Synopsis and Application to Donor–Acceptor Complex 400\u003c\/p\u003e \u003cp\u003e12.6.1 Hamiltonian, Spectral Densities, and Potential Surfaces 400\u003c\/p\u003e \u003cp\u003e12.6.2 Ultrafast Coherent Charge Transfer Dynamics 402\u003c\/p\u003e \u003cp\u003e12.6.3 Comparison of Methods 403\u003c\/p\u003e \u003cp\u003e12.7 Conclusions and Outlook 405\u003c\/p\u003e \u003cp\u003eAcknowledgments 406\u003c\/p\u003e \u003cp\u003eReferences 406\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Gaussian Wave Packets and the DD-vMCG Approach \u003c\/b\u003e\u003cb\u003e413\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eGraham A. Worth and Benjamin Lasorne\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e13.1 Historical Background 413\u003c\/p\u003e \u003cp\u003e13.2 Basic Theory 415\u003c\/p\u003e \u003cp\u003e13.2.1 Gaussian Wave Packets 415\u003c\/p\u003e \u003cp\u003e13.2.2 General Equations of Motion 418\u003c\/p\u003e \u003cp\u003e13.2.2.1 Coefficients and Parameters 418\u003c\/p\u003e \u003cp\u003e13.2.2.2 CX-Formalism 419\u003c\/p\u003e \u003cp\u003e13.2.2.3 Nuclear and Electronic Degrees of Freedom 420\u003c\/p\u003e \u003cp\u003e13.2.3 Variational Multi-Configurational Gaussian Approach 422\u003c\/p\u003e \u003cp\u003e13.3 Example Calculations 424\u003c\/p\u003e \u003cp\u003e13.4 Tunneling Dynamics: Salicylaldimine 425\u003c\/p\u003e \u003cp\u003e13.5 Non-Adiabatic Dynamics: The Butatriene Cation 426\u003c\/p\u003e \u003cp\u003e13.6 Direct Non-Adiabatic Dynamics: Formamide 428\u003c\/p\u003e \u003cp\u003e13.7 Summary 431\u003c\/p\u003e \u003cp\u003e13.8 Practical Implementation 431\u003c\/p\u003e \u003cp\u003eAcknowledgments 431\u003c\/p\u003e \u003cp\u003eReferences 431\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Full and \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning \u003c\/b\u003e\u003cb\u003e435\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eBasile F. E. Curchod\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e14.1 Introduction 435\u003c\/p\u003e \u003cp\u003e14.2 Time-Dependent Molecular Schrödinger Equation in a Gaussian Basis 436\u003c\/p\u003e \u003cp\u003e14.2.1 Central Equations of Motion 436\u003c\/p\u003e \u003cp\u003e14.2.2 Dynamics of the Trajectory Basis Functions 439\u003c\/p\u003e \u003cp\u003e14.3 Full Multiple Spawning 440\u003c\/p\u003e \u003cp\u003e14.3.1 Full Multiple Spawning Equations 440\u003c\/p\u003e \u003cp\u003e14.3.2 Spawning Algorithm 442\u003c\/p\u003e \u003cp\u003e14.4 Extending Full Multiple Spawning 443\u003c\/p\u003e \u003cp\u003e14.4.1 External Field in Full Multiple Spawning 444\u003c\/p\u003e \u003cp\u003e14.4.2 Spin-Orbit Coupling in Full Multiple Spawning 445\u003c\/p\u003e \u003cp\u003e14.5 \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning 447\u003c\/p\u003e \u003cp\u003e14.5.1 From Full- to \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning 447\u003c\/p\u003e \u003cp\u003e14.5.2 Testing the Approximations of \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning 449\u003c\/p\u003e \u003cp\u003e14.5.3 On-the-Fly \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning 450\u003c\/p\u003e \u003cp\u003e14.5.4 \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning versus Trajectory Surface Hopping 451\u003c\/p\u003e \u003cp\u003e14.6 Dissecting an \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning Dynamics 454\u003c\/p\u003e \u003cp\u003e14.6.1 The Different Steps of an \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning Dynamics 454\u003c\/p\u003e \u003cp\u003e14.6.2 Example of \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning Dynamics – the Photo-Chemistry of Cyclohexadiene 455\u003c\/p\u003e \u003cp\u003e14.7 \u003ci\u003eIn Silico \u003c\/i\u003ePhoto-Chemistry with \u003ci\u003eAb Initio \u003c\/i\u003eMultiple Spawning 459\u003c\/p\u003e \u003cp\u003e14.8 Summary 462\u003c\/p\u003e \u003cp\u003eReferences 463\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 Ehrenfest Methods for Electron and Nuclear Dynamics \u003c\/b\u003e\u003cb\u003e469\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eAdam Kirrander and Morgane Vacher\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e15.1 Introduction 469\u003c\/p\u003e \u003cp\u003e15.2 Theory of the (Simple) Ehrenfest Method 470\u003c\/p\u003e \u003cp\u003e15.2.1 Wave Function Ansatz 471\u003c\/p\u003e \u003cp\u003e15.2.2 Equations of Motion 472\u003c\/p\u003e \u003cp\u003e15.3 Theory of the Multi-Configurational Ehrenfest Method 474\u003c\/p\u003e \u003cp\u003e15.3.1 Wave Function Ansatz 474\u003c\/p\u003e \u003cp\u003e15.3.2 Equations of Motion 476\u003c\/p\u003e \u003cp\u003e15.3.3 Computational Aspects 479\u003c\/p\u003e \u003cp\u003e15.4 Applications 480\u003c\/p\u003e \u003cp\u003e15.4.1 Coupled Electron and Nuclear Dynamics Upon Sudden Ionization 481\u003c\/p\u003e \u003cp\u003e15.4.2 Ultrafast Scattering as a Probe of Nuclear Dynamics 485\u003c\/p\u003e \u003cp\u003e15.5 Conclusion 490\u003c\/p\u003e \u003cp\u003eReferences 491\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 Surface Hopping Molecular Dynamics \u003c\/b\u003e\u003cb\u003e499\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eSebastian Mai, Philipp Marquetand, and Leticia Gonzalez\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e16.1 Introduction 499\u003c\/p\u003e \u003cp\u003e16.2 Basics of Surface Hopping 500\u003c\/p\u003e \u003cp\u003e16.2.1 Advantages and Disadvantages 500\u003c\/p\u003e \u003cp\u003e16.2.2 General Algorithm 501\u003c\/p\u003e \u003cp\u003e16.3 Surface Hopping Ingredients 503\u003c\/p\u003e \u003cp\u003e16.3.1 Nuclear Motion 503\u003c\/p\u003e \u003cp\u003e16.3.2 Wave Function Propagation 504\u003c\/p\u003e \u003cp\u003e16.3.3 Decoherence 505\u003c\/p\u003e \u003cp\u003e16.3.4 Surface Hopping Algorithm 507\u003c\/p\u003e \u003cp\u003e16.3.5 Kinetic Energy Adjustment and Frustrated Hops 509\u003c\/p\u003e \u003cp\u003e16.3.6 Coupling Terms and Representations 511\u003c\/p\u003e \u003cp\u003e16.4 Practical Remarks 513\u003c\/p\u003e \u003cp\u003e16.4.1 Choice of the Electronic Structure Method 513\u003c\/p\u003e \u003cp\u003e16.4.2 Initial Conditions 516\u003c\/p\u003e \u003cp\u003e16.4.3 Example Application and Trajectory Analysis 518\u003c\/p\u003e \u003cp\u003e16.5 Popular Implementations 521\u003c\/p\u003e \u003cp\u003e16.6 Conclusion and Outlook 522\u003c\/p\u003e \u003cp\u003eAcknowledgments 522\u003c\/p\u003e \u003cp\u003eReferences 522\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17 Exact Factorization of the Electron–Nuclear Wave Function: Theory and Applications \u003c\/b\u003e\u003cb\u003e531\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eFederica Agostini and E. K. U. Gross\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e17.1 Introduction 531\u003c\/p\u003e \u003cp\u003e17.2 The Time-Dependent Molecular Problem in the Exact-Factorization Formulation 533\u003c\/p\u003e \u003cp\u003e17.2.1 Wave Function Ansatz 533\u003c\/p\u003e \u003cp\u003e17.2.2 Equations of Motion 535\u003c\/p\u003e \u003cp\u003e17.3 The Born–Oppenheimer Framework and the Exact Factorization 536\u003c\/p\u003e \u003cp\u003e17.3.1 One-Dimensional Case: Time-Dependent Potential Energy Surface 538\u003c\/p\u003e \u003cp\u003e17.3.2 Two-Dimensional Case: Time-Dependent Potential Energy Surface and Time-Dependent Vector Potential 542\u003c\/p\u003e \u003cp\u003e17.4 Trajectory-Based Solution of the Exact-Factorization Equations 545\u003c\/p\u003e \u003cp\u003e17.4.1 CT-MQC: The Approximations 546\u003c\/p\u003e \u003cp\u003e17.4.2 CT-MQC: Photo-Induced Ring Opening in Oxirane 549\u003c\/p\u003e \u003cp\u003e17.4.3 CT-MQC: The Algorithm 551\u003c\/p\u003e \u003cp\u003e17.5 The Molecular Berry Phase 553\u003c\/p\u003e \u003cp\u003e17.6 Conclusions 556\u003c\/p\u003e \u003cp\u003eAcknowledgments 556\u003c\/p\u003e \u003cp\u003eReferences 556\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18 Bohmian Approaches to Non-Adiabatic Molecular Dynamics \u003c\/b\u003e\u003cb\u003e563\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eGuillermo Albareda and Ivano Tavernelli\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e18.1 Introduction 563\u003c\/p\u003e \u003cp\u003e18.2 A Practical Overview of Bohmian Mechanics 565\u003c\/p\u003e \u003cp\u003e18.2.1 The Postulates 565\u003c\/p\u003e \u003cp\u003e18.2.2 Computation of Bohmian Trajectories 566\u003c\/p\u003e \u003cp\u003e18.2.2.1 Trajectories from the Schrödinger Equation 566\u003c\/p\u003e \u003cp\u003e18.2.2.2 Trajectories from the Hamilton–Jacobi Equation 567\u003c\/p\u003e \u003cp\u003e18.2.2.3 Trajectories from a Complex Action 568\u003c\/p\u003e \u003cp\u003e18.2.3 Computation of Expectation Values 569\u003c\/p\u003e \u003cp\u003e18.3 The Born–Huang Picture of Molecular Dynamics 569\u003c\/p\u003e \u003cp\u003e18.3.1 The Molecular Schrödinger Equation in Position Space 569\u003c\/p\u003e \u003cp\u003e18.3.2 Schrödinger Equation in the Born–Huang Basis 570\u003c\/p\u003e \u003cp\u003e18.3.2.1 The Born–Oppenheimer Approximation: The Adiabatic Case 571\u003c\/p\u003e \u003cp\u003e18.3.2.2 Non-Adiabatic Dynamics 572\u003c\/p\u003e \u003cp\u003e18.4 BH-Based Approaches 573\u003c\/p\u003e \u003cp\u003e18.4.1 The Non-Adiabatic Bohmian Dynamics Equations (NABDY) 573\u003c\/p\u003e \u003cp\u003e18.4.2 Implementation in Molecular Dynamics: The Adiabatic Case 575\u003c\/p\u003e \u003cp\u003e18.4.3 The Approximate Quantum Potential Approach 577\u003c\/p\u003e \u003cp\u003e18.5 Non-BH Approaches 579\u003c\/p\u003e \u003cp\u003e18.5.1 The ConditionalWave Function Approach 579\u003c\/p\u003e \u003cp\u003e18.5.1.1 Hermitian ConditionalWave Function Approach 581\u003c\/p\u003e \u003cp\u003e18.5.2 The Interacting ConditionalWave Function Approach 582\u003c\/p\u003e \u003cp\u003e18.5.3 Time-Dependent Quantum Monte Carlo 585\u003c\/p\u003e \u003cp\u003e18.6 Conclusions 588\u003c\/p\u003e \u003cp\u003eReferences 589\u003c\/p\u003e \u003cp\u003e\u003cb\u003e19 Semiclassical Molecular Dynamics for Spectroscopic Calculations \u003c\/b\u003e\u003cb\u003e595\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eRiccardo Conte and Michele Ceotto\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e19.1 Introduction 595\u003c\/p\u003e \u003cp\u003e19.2 From Feynman’s Path Integral to van Vleck’s Semiclassical Propagator 598\u003c\/p\u003e \u003cp\u003e19.3 The Semiclassical Initial Value Representation and the Heller–Herman–Kluk–Kay Formulation 601\u003c\/p\u003e \u003cp\u003e19.4 A Derivation of the Heller–Herman–Kluk–Kay Propagator 603\u003c\/p\u003e \u003cp\u003e19.5 The Time-Averaging Filter 604\u003c\/p\u003e \u003cp\u003e19.6 The Multiple Coherent States SCIVR 606\u003c\/p\u003e \u003cp\u003e19.7 The “Divide-and-Conquer” SCIVR 610\u003c\/p\u003e \u003cp\u003e19.8 Mixed SCIVR Dynamics: Towards Semiclassical Spectroscopy in Condensed Phase 615\u003c\/p\u003e \u003cp\u003e19.9 Semiclassical Spectroscopy Workflow 618\u003c\/p\u003e \u003cp\u003e19.10 A Taste of Semiclassical Spectroscopy 619\u003c\/p\u003e \u003cp\u003e19.11 Summary and Conclusions 622\u003c\/p\u003e \u003cp\u003eAcknowledgments 624\u003c\/p\u003e \u003cp\u003eBibliography 624\u003c\/p\u003e \u003cp\u003e\u003cb\u003e20 Path-Integral Approaches to Non-Adiabatic Dynamics \u003c\/b\u003e\u003cb\u003e629\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eMaximilian A. C. Saller, Johan E. Runeson, and Jeremy O. Richardson\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e20.1 Introduction 629\u003c\/p\u003e \u003cp\u003e20.2 Semiclassical Theory 631\u003c\/p\u003e \u003cp\u003e20.2.1 Mapping Approach 631\u003c\/p\u003e \u003cp\u003e20.2.2 Linearized Semiclassical Dynamics 632\u003c\/p\u003e \u003cp\u003e20.3 Non-Equilibrium Dynamics 633\u003c\/p\u003e \u003cp\u003e20.3.1 Spin-Boson Systems 634\u003c\/p\u003e \u003cp\u003e20.3.2 Non-Equilibrium Correlation Functions 636\u003c\/p\u003e \u003cp\u003e20.4 Non-Adiabatic Path-Integral Theory 640\u003c\/p\u003e \u003cp\u003e20.4.1 Mean-Field Path-Integral Sampling 640\u003c\/p\u003e \u003cp\u003e20.4.2 Non-Adiabatic Ring-Polymer Molecular Dynamics 641\u003c\/p\u003e \u003cp\u003e20.4.3 Alleviation of the Negative Sign 644\u003c\/p\u003e \u003cp\u003e20.4.4 Practical Implementation of Monte Carlo Sampling 644\u003c\/p\u003e \u003cp\u003e20.5 Equilibrium Correlation Functions 646\u003c\/p\u003e \u003cp\u003e20.6 Conclusions 648\u003c\/p\u003e \u003cp\u003eAcknowledgments 649\u003c\/p\u003e \u003cp\u003eReferences 649\u003c\/p\u003e \u003cp\u003eIndex 655\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49407049302359,"sku":"9781119417750","price":207.86,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9781119417750.jpg?v=1730498001","url":"https:\/\/bookcurl.com\/products\/quantum-chemistry-and-dynamics-of-excited-states-9781119417750","provider":"Book Curl","version":"1.0","type":"link"}