Time-Dependent Density-Functional Theory: Concepts and Applications (Hardcover)

<內容簡介>

* First, comprehensive, self contained textbook in the field of TDDFT, written by a leader in the field
* The book has a strong emphasis on a pedagogical treatment, with many examples and 125 exercises.
* Suitable as a textbook or companion book for graduate courses in electronic structure theory, theoretical spectroscopy, theoretical and computational chemistry, materials science and many other topics
* The book presents an overview of the state of the art of the field of TDDFT, with over 800 references.
* Many additional resources are contained in the appendices, including a long list of review literature and available computer codes.

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.

This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature.

The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics.

<章節目錄>

1: Introduction

2: Review of ground-state density-functional theory

3: Fundamental existence theorems

4: 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 in atomic and molecular systems

10: Time-dependent current-DFT

11: 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

A: Atomic units

B: Functionals and functional derivatives

C: Densities and density matrices

D: Hartree-Fock and other wave-function approaches

E: Constructing the xc potential from a given density

F: DFT for excited states

G: Systems with noncollinear spin

H: The dipole approximation

I: A brief review of classical fluid dynamics

J: Constructing the scalar from the tensor xc kernel

K: Semiconductor quantum wells

L: TDDFT in a Lagrangian frame

M: Inversion of the dielectric matrix

N: Review literature in DFT and many-body theory

O: TDDFT computer codes