Time-dependent density functional theory

Miguel A.L. Marques, Carsten A. Ullrich, Fernando Nogueira, Angel Rubio, Kieron Burke, Eberhard K. U. Gross9783540354222, 3540354220

Time-dependent density functional theory (TDDFT) is based on a set of ideas and theorems quite distinct from those governing ground-state DFT, but emphasizing similar techniques. Today, the use of TDDFT is rapidly growing in many areas of physics, chemistry and materials sciences where direct solution of the Schr?dinger equation is too demanding. This is the first comprehensive, textbook-style introduction to the relevant basics and techniques.

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Table of contents :
front-matter……Page 4
Basics……Page 5
Beyond the Runge-Gross Theorem……Page 18
Introduction to the Keldysh Formalism……Page 33
Initial-State Dependence and Memory……Page 60
Current Density Functional Theory……Page 74
Multicomponent Density-Functional Theory……Page 91
Intermolecular Forces
and Generalized Response Functions
in Liouville Space……Page 105
Time-Dependent Deformation
Approximation……Page 119
Exact-Exchange Methods
and Perturbation Theory
along the Adiabatic Connection……Page 133
Approximate Functionals
from Many-Body Perturbation Theory……Page 156
Exact Conditions……Page 176
Propagators for the Time-Dependent
Kohn-Sham Equations……Page 190
Solution of the Linear-Response Equations
in a Basis Set……Page 204
Excited-State Dynamics in Finite Systems
and Biomolecules……Page 209
Time Versus Frequency Space Techniques……Page 219
Linear-Response Time-Dependent Density
Functional Theory for Open-Shell Molecules……Page 233
Atoms and Clusters……Page 248
Semiconductor Nanostructures……Page 259
Solids from Time-Dependent Current DFT……Page 274
Optical Properties
of Solids and Nanostructures
from a Many-Body fxc Kernel……Page 288
Linear Response Calculations for Polymers……Page 304
Biochromophores……Page 310
Excited States and Photochemistry……Page 324
Atoms and Molecules in Strong Laser Fields……Page 342
Highlights and Challenges
in Strong-Field Atomic
and Molecular Processes……Page 361
Cluster Dynamics in Strong Laser Fields……Page 374
Excited-State Dynamics
in Extended Systems……Page 390
Back to the Ground-State: Electron Gas……Page 404
The Exchange-Correlation Potential
in the Adiabatic-Connection
Fluctuation-Dissipation Framework……Page 416
Dispersion (Van Der Waals) Forces
and TDDFT……Page 424
Kohn-Sham Master Equation Approach
to Transport Through Single Molecules……Page 444
Time-Dependent Transport Through Single
Molecules: Nonequilibrium Green’s Functions……Page 459
Scattering Amplitudes……Page 473
Acknowledgements……Page 486