نظریه تابعی چگالی وابسته به زمان ۲۰۲۲
Time-Dependent Density Functional Theory 2022

1. Cover Page

2. Half Title Page

3. Title Page

4. Copyright Page

5. Contents

6. Preface

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

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

3 Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory

4 Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Method of Choice for Nonadiabatic Molecular Dynamics

5 Conformationally Controlled Photochemistry Studied by Trajectory Surface Hopping

6 Generalized Trajectory-Based Surface-Hopping (GTSH) Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications

7 Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States

8 Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics

9 Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry

10 Spin-Flip TDDFT for Photochemistry

11 Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics

12 Global Switch Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory

19. Index