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Produktbild: Quantum Chemistry and Dynamics of Excited States

Quantum Chemistry and Dynamics of Excited States Methods and Applications

337,99 €

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Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

10.12.2020

Herausgeber

Leticia González + weitere

Verlag

John Wiley & Sons

Seitenzahl

688

Maße (L/B/H)

26,2/19,1/4,5 cm

Gewicht

1400 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-1-119-41775-0

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

10.12.2020

Herausgeber

Verlag

John Wiley & Sons

Seitenzahl

688

Maße (L/B/H)

26,2/19,1/4,5 cm

Gewicht

1400 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-1-119-41775-0

Herstelleradresse

Libri GmbH
Europaallee 1
36244 Bad Hersfeld
DE

Email: gpsr@libri.de

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  • Produktbild: Quantum Chemistry and Dynamics of Excited States
  • List of Contributors xix
     
    Preface xxiii
     
    1 Motivation and Basic Concepts 1
    Sandra Gómez, Ignacio Fdez. Galván, Roland Lindh, and Leticia Gonzalez
     
    1.1 Mission and Motivation 1
     
    1.2 Atomic Units 4
     
    1.3 The Molecular Hamiltonian 5
     
    1.4 Dirac or Bra-Ket Notation 6
     
    1.5 Index Definitions 7
     
    1.6 Second Quantization Formalism 7
     
    1.7 Born-Oppenheimer Approximation and Potential Energy Surfaces 9
     
    1.8 Adiabatic Versus Diabatic Representations 10
     
    1.9 Conical Intersections 11
     
    1.10 Further Reading 12
     
    1.11 Acknowledgments 12
     
    Part I Quantum Chemistry 13
     
    2 Time-Dependent Density Functional Theory 15
    Miquel Huix-Rotllant, Nicolas Ferre, and Mario Barbatti
     
    2.1 Introduction 15
     
    2.2 TDDFT Fundamentals 16
     
    2.2.1 The Runge-Gross Theorems 16
     
    2.2.2 The Time-Dependent Kohn-Sham Approach 18
     
    2.2.3 Solutions of Time-Dependent Kohn-Sham Equations 19
     
    2.2.3.1 Real-Time TDDFT 19
     
    2.2.3.2 Linear-Response TDDFT 20
     
    2.3 Linear-Response TDDFT in Action 22
     
    2.3.1 Vertical Excitations and Energy Surfaces 22
     
    2.3.1.1 Vertical Excitations: How Good are They? 23
     
    2.3.1.2 Reconstructed Energy Surfaces: How Good are They? 25
     
    2.3.2 Conical Intersections 28
     
    2.3.3 Coupling Terms and Auxiliary Wave Functions 30
     
    2.3.3.1 The Casida Ansatz 30
     
    2.3.3.2 Time-Derivative Non-Adiabatic Couplings 31
     
    2.3.4 Non-Adiabatic Dynamics 32
     
    2.4 Excited States and Dynamics with TDDFT Variants and Beyond 34
     
    2.5 Conclusions 35
     
    Acknowledgments 36
     
    References 36
     
    3 Multi-Configurational Density Functional Theory: Progress and Challenges 47
    Erik Donovan Hedegård
     
    3.1 Introduction 47
     
    3.2 Wave Function Theory 50
     
    3.3 Kohn-Sham Density Functional Theory 50
     
    3.3.1 Density Functional Approximations 53
     
    3.3.2 Density Functional Theory for Excited States 54
     
    3.3.2.1 Issues Within the Time-Dependent Density Functional Theory Ansatz 55
     
    3.3.2.2 Self-Interaction Error 55
     
    3.3.2.3 Degeneracies, Near-Degeneracies and the Symmetry Dilemma 56
     
    3.4 Multi-Configurational Density Functional Theory 57
     
    3.4.1 Semi-Empirical Multi-Configurational Density Functional Theory 57
     
    3.4.2 Multi-Configurational Density Functional Theory Based the On-Top Pair Density 58
     
    3.4.2.1 Density Matrices and the On-Top Pair Density 59
     
    3.4.2.2 Energy Functional and Excited States with the On-Top Pair Density 60
     
    3.4.3 Multi-Configurational Density Functional Theory Based on Range-Separation 61
     
    3.4.3.1 Energy Functional and Excited States in Range-Separated Methods 62
     
    3.4.3.2 The Range-Separation Parameter in Excited State Calculations 62
     
    3.5 Illustrative Examples 64
     
    3.5.1 Excited States of Organic Molecules 64
     
    3.5.2 Excited States for a Transition Metal Complex 65
     
    3.6 Outlook 66
     
    Acknowledgments 67
     
    References 67
     
    4 Equation-of-Motion Coupled-Cluster Models 77
    Monika MusiaB
     
    4.1 Introduction 77
     
    4.2 Theoretical Background 79
     
    4.2.1 Coupled-ClusterWave Function 79
     
    4.2.2 The Equation-of-Motion Approach 80
     
    4.2.3 Similarity-Transformed Hamiltonian 81
     
    4.2.4 Davidson Diagonalization Algorithm 82
     
    4.3 Excited States: EE-EOM-CC 84
     
    4.3.1 EE-EOM-CCSD Model 84
     
    4.3.2 EE-EOM-CCSDT Model 86
     
    4.3.3 EE-EOM-CC Results 87
     
    4.4 Ionized States: IP-EOM-CC 89
     
    4.4.1 IP-EOM-CCSD M