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E-raamat: Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics [Taylor & Francis e-raamat]

Edited by (National Chiao Tung University, Taiwan)
  • Formaat: 504 pages, 17 Tables, black and white; 80 Line drawings, color; 96 Line drawings, black and white; 11 Halftones, color; 91 Illustrations, color; 96 Illustrations, black and white
  • Ilmumisaeg: 29-Dec-2022
  • Kirjastus: Jenny Stanford Publishing
  • ISBN-13: 9781003319214
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Time-Dependent Density Functional Theory: Nonadiabatic Molecular DynamicsSuurem pilt
  • Formaat: 504 pages, 17 Tables, black and white; 80 Line drawings, color; 96 Line drawings, black and white; 11 Halftones, color; 91 Illustrations, color; 96 Illustrations, black and white
  • Ilmumisaeg: 29-Dec-2022
  • Kirjastus: Jenny Stanford Publishing
  • ISBN-13: 9781003319214
Teised raamatud teemal:
Taylor & Francis e-raamatudRohkem infot Taylor & Francis e-raamatute kohta
Raamatu kodulehekülg: https://www.taylorfrancis.com/books/9781003319214
In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems.

This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.
Preface xv
1 Intersystem Crossing Reaction for Fluorescent 10-Methyl-9(10H)-Acridone via Dioxetanone Intermediates: On-the-Fly Nonadiabatic ONIOM Molecular Dynamics with Particle Mesh Ewald Method and Thermodynamics Simulations
1(38)
Tatsuhiro Murakami
Shinkoh Nanbu
1.1 Introduction
2(3)
1.2 Methodology
5(9)
1.2.1 Electrostatic Potential from Quantum Mechanics
6(1)
1.2.2 System Setup
6(1)
1.2.3 Equilibration
6(2)
1.2.4 ONIOM Potential Energies with Particle Mesh Ewald Method under a Periodic Boundary Condition
8(2)
1.2.5 Spin-Orbit Coupling Calculation
10(1)
1.2.6 Transition Probability for Intersystem Crossing
11(2)
1.2.7 A Global Switching Algorithm
13(1)
1.2.8 On-the-Fly PME-ONIOM Molecular Dynamics
13(1)
1.3 Results and Discussion
14(13)
1.3.1 Temperature Replica Exchange Molecular Dynamics Simulations
15(2)
1.3.2 Electronic Structure Calculation with Electrostatic Embedding
17(5)
1.3.3 On-the-Fly PME-ONIOM Molecular Dynamics
22(5)
1.4 Summary
27(12)
2 On-the-Fly Excited-State Molecular Dynamics Study Based on Spin-Flip Time-Dependent Density Functional Theory Approach: Photo-Branching Reaction of Stilbene and Stilbene Derivatives
39(36)
Tetsuya Taketsugu
Takuro Tsutsumi
Yu Harabuchi
Takao Tsuneda
2.1 Introduction
40(2)
2.2 Spin-Flip Time-Dependent Density Functional Theory Approach for Excited-State Dynamics Simulation
42(6)
2.3 Applications to Photoreaction of ris-SB, cis-DMSB, and cis-MSB in π π Excitation
48(15)
2.3.1 Photoreaction of Stilbene
48(3)
2.3.2 Geometries and Reaction Pathways on the π π Excited State of SB, dmSB, and mSB
51(4)
2.3.3 Excited-State MD Simulations on Photo-Branching Reactions for SB, dmSB, and mSB
55(8)
2.4 Concluding Remarks
63(12)
3 Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory
75(26)
Shunwei Chen
Naeem Ullah
Ruiqin Zhang
3.1 Introduction
76(5)
3.1.1 Graphene-Based Luminescent Nanomaterials
76(2)
3.1.2 Graphitic Carbon Nitride Photocatalyst
78(2)
3.1.3 Applications of Excited-State Dynamics Simulations
80(1)
3.2 Ground-State Structures and Absorption
81(3)
3.3 Nonadiabatic Excited-State Simulations
84(7)
3.4 Confirmation by Higher-Level Theoretical Method--Complete Active Space Self-Consistent Field
91(2)
3.5 Summary
93(8)
4 Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory as a Method of Choice for Nonadiabatic Molecular Dynamics
101(40)
Seunghoon Lee
Woojin Park
Hiroya Nakata
Michael Filatov
Cheol Ho Choi
4.1 Introduction
102(3)
4.2 Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
105(4)
4.2.1 Eliminating Spin-Contamination of SF-TDDFT
105(4)
4.2.2 Combining Response States from Individual References
109(1)
4.3 Performance Analysis of MRSF-TDDFT
109(15)
4.3.1 Doubly Excited Configurations
109(2)
4.3.2 Nonadiabatic Coupling Matrix Elements
111(2)
4.3.3 Conical Intersections between S1 and S0 States (CI1/0)
113(6)
4.3.4 Diradicals and Singet/Triplet Gap
119(2)
4.3.5 Jahn-Teller Distortion
121(3)
4.4 Nonadiabatic Molecular Dynamics
124(5)
4.5 Conclusions
129(12)
5 Conformationally Controlled Photochemistry Studied by Trajectory Surface Hopping
141(58)
Enrico Tapavicza
5.1 Introduction
141(3)
5.2 Theoretical Methods
144(14)
5.2.1 Generating Boltzmann Ensembles
144(3)
5.2.2 Calculation of Absorption Spectra
147(5)
5.2.3 Linear Response Time-Dependent Density Functional Surface Hopping
152(4)
5.2.4 Prediction of Product Quantum Yields
156(2)
5.3 Applications
158(22)
5.3.1 Photochemistry of Z-Hexatriene Derivatives
158(7)
5.3.2 Vitamin D Photochemistry
165(10)
5.3.3 Wavelength-Dependent Product Quantum Yields in Z-Hexatriene Derivatives
175(5)
5.4 Conclusion and Outlook
180(19)
6 Generalized Trajectory-Based Surface-Hopping Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications
199(52)
Wen-Kai Chen
Xiang-Yang Liu
Ganglong Cui
6.1 Theoretical Foundation of Nonadiabatic Effects
200(3)
6.1.1 Breaking Down of Born-Oppenheimer Approximation
200(2)
6.1.2 Nonadiabatic Molecular Dynamics
202(1)
6.2 Generalized Trajectory Surface Hopping Method
203(8)
6.2.1 Tully's Fewest Switches Surface Hopping
203(2)
6.2.2 Generalized Trajectory Surface Hopping Method
205(3)
6.2.3 Generalized Trajectory Surface Hopping Method at QM/MM Level
208(1)
6.2.4 Algorithm and Implementation of the Generalized Trajectory Surface Hopping Method
209(2)
6.3 Generalized Trajectory Surface Hopping Method with Frequency-Domain Time-Dependent Density Functional Theory Method
211(15)
6.3.1 Linear Response Time-Dependent Density Functional Theory
211(1)
6.3.2 Generalized Trajectory Surface Hopping Method at Linear Response Time-Dependent Density Functional Theory Level
212(5)
6.3.3 Applications
217(9)
6.4 Generalized Trajectory-Based Surface-Hopping Method with Time-Domain Time-Dependent Density Functional Theory Method
226(11)
6.4.1 Time-Domain Time-Dependent Density Functional Theory
227(1)
6.4.2 Generalized Trajectory-Based Surface-Hopping at Time-Domain Time-Dependent Density Functional Theory Level
228(2)
6.4.3 Applications with Collinear and Noncollinear DFT Methods
230(7)
6.5 Conclusion and Perspective
237(14)
7 Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States
251(24)
Panwang Zhou
Keli Han
7.1 Introduction
251(2)
7.2 Theory and Methods
253(2)
7.3 Results and Discussion
255(12)
7.3.1 Wavelength-Dependent Photoisomerization Quantum Yield
255(4)
7.3.2 Vibronic Interaction between the Close-Lying π π and nπ States
259(4)
7.3.3 Minimal Energy Conical Intersection between Locally Excited and Charge Transfer States
263(4)
7.4 Summary and Outlook
267(8)
8 Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics
275(46)
Qijing Zheng
Weibin Chu
Xiang Jiang
Lili Zhang
Yunzhe Tian
Hongli Guo
Jin Zhao
8.1 Introduction
275(3)
8.2 Time-Dependent Kohn-Sham Equation Combined with Surface Hopping
278(2)
8.3 Interfacial Charge Transfer Dynamics
280(10)
8.3.1 Charge Transfer at Molecule/Semiconductor
280(1)
8.3.1.1 Ultrafast photoexcited hole transfer at CH3OH/Ti02 interface
281(2)
8.3.1.2 CO2 photoreduction on Ti02 driven by transient capture of photoexcited electron
283(2)
8.3.2 Charge Transfer at van der Waals Heterostructure
285(1)
8.3.2.1 Phonon-assisted ultrafast charge transfer at M0S2/WS2
285(2)
8.3.2.2 Phonon-coupled charge oscillation at MoSe2/WSe2
287(1)
8.3.2.3 Control the charge transfer dynamics at M0S2/WS2 by external stress
288(2)
8.3.2.4 Comparing with other works
290(1)
8.4 Electron-Hole Recombination in Semiconductors
290(6)
8.4.1 Electron-Hole Recombination in Ti02
292(1)
8.4.2 Electron-Hole Recombination in Halide Perovskite
293(2)
8.4.3 Electron-Hole Recombination in 2D Materials
295(1)
8.5 Exciton Dynamics
296(11)
8.5.1 GW+Real-Time BSE NAMD Method
297(3)
8.5.2 Spin Valley Exciton Dynamics in MoS2
300(7)
8.6 Summary and Perspectives
307(14)
9 Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry
321(40)
Xiaoyu Xie
Yao Yao
Haibo Ma
9.1 Introduction
322(3)
9.2 Matrix Product State, Density Matrix Renormalization Group
325(7)
9.2.1 Matrix Product State and Matrix Product Operator
325(4)
9.2.2 Density Matrix Renormalization Group
329(3)
9.3 Time-Dependent Density Matrix Renormalization Group
332(7)
9.3.1 The Runge-Kutta Approaches
333(1)
9.3.2 The Krylov Subspace Approach
334(1)
9.3.3 The Time-Evolving Block Decimation Methods
334(1)
9.3.4 The Time-Dependent Variational Principle Method
335(4)
9.4 Examples
339(14)
9.4.1 A General Exciton-Vibration Model for Chemistry Systems
339(2)
9.4.2 Charge Carrier Dynamics in Polymer Chain
341(2)
9.4.3 Exciton Dissociation at Donor/Acceptor Interface
343(2)
9.4.4 Excited State Charge Transfer
345(1)
9.4.5 Photo-Dynamics and Absorption Spectrum for Pyrazine
346(5)
9.4.6 Singlet Fission
351(2)
9.5 Summary and Outlook
353(8)
10 Spin-Flip TDDFT for Photochemistry
361(44)
John M. Herbert
Aniket Mandal
10.1 Computational Photochemistry
361(7)
10.1.1 Conical Intersections
361(3)
10.1.2 Time-Dependent DFT
364(4)
10.2 Spin-Flip TDDFT Approach
368(15)
10.2.1 Theory
368(1)
10.2.1.1 Conceptual overview
368(3)
10.2.1.2 Formalism
371(2)
10.2.1.3 Nonadiabatic (derivative) couplings
373(4)
10.2.2 Photochemical Applications
377(1)
10.2.2.1 Exploring excited-state potential surfaces
378(1)
10.2.2.2 Trajectory surface hopping
379(3)
10.2.2.3 Spin contamination and state tracking
382(1)
10.3 Augmented Spin-Flip Methods
383(7)
10.3.1 Spin-Adapted Spin-Flip Approach
384(1)
10.3.1.1 Formalism
384(1)
10.3.1.2 Applications
385(2)
10.3.2 Mixed-Reference Spin-Flip Approach
387(1)
10.3.2.1 Formalism
388(1)
10.3.2.2 Applications
389(1)
10.4 Summary and Outlook
390(15)
11 Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics
405(26)
Baihua Wu
Xin He
Jian Liu
11.1 Introduction
406(3)
11.1.1 Nonadiabatic Dynamics in the Wavefunction Picture
406(2)
11.1.2 Nonadiabatic Dynamics with the Density Operator
408(1)
11.2 Unified Phase Space Formulation for both Nuclear and Electronic Freedoms
409(3)
11.2.1 Meyer-Miller Mapping Hamiltonian Model
409(1)
11.2.2 Unified Formulation of Mapping Phase Space
409(3)
11.3 Trajectory-Based Approaches
412(7)
11.3.1 Extended Classical Mapping Model
412(3)
11.3.2 Equations of Motion in the Adiabatic Representation
415(2)
11.3.3 Ehrenfest Dynamics and Surface Hopping
417(2)
11.4 Applications
419(7)
11.4.1 Spin-Boson Model in Condensed Phase
419(2)
11.4.2 Tully's Gas Phase Scattering Models
421(2)
11.4.3 Atom-in-Cavity Models
423(3)
11.5 Concluding Remarks
426(5)
12 Global Switch Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory
431(62)
Ling Yue
Chaoyuan Zhu
12.1 Introduction
431(4)
12.2 Global Switch Trajectory Surface Hopping Dynamics
435(8)
12.2.1 Time-Dependent Scheme and Local Switch Probability
435(1)
12.2.2 Time-Independent Scheme and Global Switch Probability
436(5)
12.2.3 Velocity Adjustment
441(1)
12.2.4 Implementation of Global Switch Algorithm
442(1)
12.3 The Performance of Global Switch Versus Local Switch
443(8)
12.3.1 Photoisomerization of Azobenzene on S1-(n, π*) Excitation
444(1)
12.3.2 Hopping Spots, Switching Probabilities and Velocity Adjustment
445(6)
12.4 The Performance of Time-Dependent Density Functional Theory in Global Switch Algorithm
451(11)
12.4.1 Topology of S0 and Si PESs Around Conical Intersections
453(2)
12.4.2 GS-TSH-MD Simulations by Time-Dependent Density Functional Theory with and without Spin-Flip
455(7)
12.5 Time-Dependent Density Functional Theory Functional and Basis Set Dependence in GS-TSH-MD Simulation
462(10)
12.5.1 Functional and Basis Set Dependence on Artificial Double Cone
464(2)
12.5.2 Functional and Basis Set Dependence on Dynamic Quantities
466(6)
12.6 GS-TSH-MD Simulation for Chemiluminescence
472(6)
12.6.1 Electron Transfer Catalyzed Chemiluminescence of Luminol
473(2)
12.6.2 Uncatalyzed Chemiluminescence of Methylated 1,2-dioxetane
475(3)
12.7 GS-TSH-MD Simulation for Photoisomerization of dMe-OMe-NAIP
478(15)
12.7.1 Time-Dependent Density Functional Theory Calculations for Searching Conical Intersections
479(2)
12.7.2 Both E-to-Z and Z-to-E Photoisomerization in GS-TSH-MD Simulation
481(12)
Index 493
Chaoyuan Zhu obtained his first doctorate from the Institute of Nuclear Research, Academia Sinica, China, in 1990 and his second doctorate from the Institute for Molecular Science, Japan, in 1993. Currently he is a full professor in the Department of Applied Chemistry, National Chiao Tung University, Taiwan. Prof. Zhu has been working on theoretical chemistry method development and simulation for excited-state molecular dynamics and spectroscopy. His current interests are focused on simple and accurate semiclassical treatments for ab initio nonadiabatic molecular dynamic simulations with the use of time-dependent density functional theory.
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