- Title Pages
- Preface
- List of abbreviations
- 1 Introduction
- 2 Review of ground-state density-functional theory
- 3 Fundamental existence theorems
- 4 The time-dependent Kohn–Sham scheme
- 5 Time-dependent observables
- 6 Properties of the time-dependent xc potential
- 7 The formal framework of linear-response TDDFT
- 8 The frequency-dependent xc kernel
- 9 Applications to atomic and molecular systems
- 10 Time-dependent current-DFT
- 11 The time-dependent optimized effective potential
- 12 Extended systems
- 13 TDDFT and many-body theory
- 14 Long–range correlations and dispersion interactions
- 15 Nanoscale transport and molecular junctions
- 16 Strong-field phenomena and optimal control
- 17 Nuclear motion
- Appendix A Atomic units
- Appendix B Functionals and functional derivatives
- Appendix C Densities and density matrices
- Appendix D Hartree–Fock and other wave-function approaches
- Appendix E Constructing the xc potential from a given density
- Appendix F DFT for excited states
- Appendix G Systems with noncollinear spins
- Appendix H The dipole approximation
- Appendix I A brief review of classical fluid dynamics
- Appendix J Constructing the scalar xc kernel from the tensor xc kernel
- Appendix K Semiconductor quantum wells
- Appendix L TDDFT in a Lagrangian frame
- Appendix M Inversion of the dielectric matrix
- Appendix N Review literature on DFT and many-body theory
- Appendix O TDDFT computer codes
- References
- Index

# Introduction

# Introduction

- Chapter:
- (p.1) 1 Introduction
- Source:
- Time-Dependent Density-Functional Theory
- Author(s):
### Carsten A. Ullrich

- Publisher:
- Oxford University Press

This introductory chapter begins with a general survey of time-dependent phenomena. It gives an overview of the relevant time scales for fast processes, spanning twenty orders of magnitude, ranging from subatomic processes to electronic processes, nuclear motion, and biochemical kinetics. Time-dependent density-functional theory is concerned with electronic excitation processes, coupled with nuclear motion. These processes span a time scale from a few attoseconds up to a few hundred picoseconds. Time-dependent density-functional theory describes the quantum behaviour of electronic systems that are not in the ground state. Several examples are discussed, such as photoabsorption of small molecules, pump-probe spectroscopy of ultrafast valence electron dynamics, and nonequilibrium transport through a DNA molecular junction. The chapter closes with a preview and guide to this book.

*Keywords:*
subatomic processes, electronic excitations, nuclear motion, biochemical kinetics, photoabsorption, pump-probe experiments, spectroscopy, nanoscale molecular transport, ground state

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- Title Pages
- Preface
- List of abbreviations
- 1 Introduction
- 2 Review of ground-state density-functional theory
- 3 Fundamental existence theorems
- 4 The time-dependent Kohn–Sham scheme
- 5 Time-dependent observables
- 6 Properties of the time-dependent xc potential
- 7 The formal framework of linear-response TDDFT
- 8 The frequency-dependent xc kernel
- 9 Applications to atomic and molecular systems
- 10 Time-dependent current-DFT
- 11 The time-dependent optimized effective potential
- 12 Extended systems
- 13 TDDFT and many-body theory
- 14 Long–range correlations and dispersion interactions
- 15 Nanoscale transport and molecular junctions
- 16 Strong-field phenomena and optimal control
- 17 Nuclear motion
- Appendix A Atomic units
- Appendix B Functionals and functional derivatives
- Appendix C Densities and density matrices
- Appendix D Hartree–Fock and other wave-function approaches
- Appendix E Constructing the xc potential from a given density
- Appendix F DFT for excited states
- Appendix G Systems with noncollinear spins
- Appendix H The dipole approximation
- Appendix I A brief review of classical fluid dynamics
- Appendix J Constructing the scalar xc kernel from the tensor xc kernel
- Appendix K Semiconductor quantum wells
- Appendix L TDDFT in a Lagrangian frame
- Appendix M Inversion of the dielectric matrix
- Appendix N Review literature on DFT and many-body theory
- Appendix O TDDFT computer codes
- References
- Index