Time-Dependent Density-Functional Theory

This is a very pedagogical introduction to the central ideas of time-dependent density-functional theory. The theory is described in depth and illustrated with many insightful examples and applications in atomic, molecular and condensed matter physics. This is a valuable book for both students and researchers.

Auteur

Carsten A. Ullrich, Department of Physics and Astronomy, University of Missouri - Columbia.

Texte du rabat

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

Résumé
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.

Contenu

• 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