Time-Dependent Density Functional Theory

✍ Scribed by E.K.U. Gross, K. Burke (auth.), Miguel A.L. Marques, Carsten A. Ullrich, Fernando Nogueira, Angel Rubio, Kieron Burke, Eberhard K. U. Gross (eds.)

• Publisher: Springer-Verlag Berlin Heidelberg
• Year: 2006
• Tongue: English
• Leaves: 602
• Series: Lecture Notes in Physics 706
• Edition: 1
• Category: Library

✦ Synopsis

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 Schrödinger equation is too demanding. This is the first comprehensive, textbook-style introduction to the relevant basics and techniques.

✦ Table of Contents

Basics....Pages 1-13
Front Matter....Pages I-XXXIV
Beyond the Runge-Gross Theorem....Pages 17-31
Introduction to the Keldysh Formalism....Pages 33-59
Initial-State Dependence and Memory....Pages 61-74
Current Density Functional Theory....Pages 75-91
Multicomponent Density-Functional Theory....Pages 93-106
Intermolecular Forces and Generalized Response Functions in Liouville Space....Pages 107-120
Front Matter....Pages I-XXXIV
Time-Dependent Deformation Approximation....Pages 123-136
Exact-Exchange Methods and Perturbation Theory along the Adiabatic Connection....Pages 137-159
Approximate Functionals from Many-Body Perturbation Theory....Pages 161-180
Exact Conditions....Pages 181-194
Front Matter....Pages I-XXXIV
Propagators for the Time-Dependent Kohn-Sham Equations....Pages 197-210
Solution of the Linear-Response Equations in a Basis Set....Pages 211-215
Excited-State Dynamics in Finite Systems and Biomolecules....Pages 217-226
Time Versus Frequency Space Techniques....Pages 227-240
Front Matter....Pages 241-241
Linear-Response Time-Dependent Density Functional Theory for Open-Shell Molecules....Pages 243-257
Atoms and Clusters....Pages 259-269
Semiconductor Nanostructures....Pages 271-285
Solids from Time-Dependent Current DFT....Pages 287-300
Optical Properties of Solids and Nanostructures from a Many-Body f xc Kernel....Pages 301-316
Front Matter....Pages 241-241
Linear Response Calculations for Polymers....Pages 317-322
Biochromophores....Pages 323-336
Excited States and Photochemistry....Pages 337-354
Front Matter....Pages 355-355
Atoms and Molecules in Strong Laser Fields....Pages 357-375
Highlights and Challenges in Strong-Field Atomic and Molecular Processes....Pages 377-389
Cluster Dynamics in Strong Laser Fields....Pages 391-406
Excited-State Dynamics in Extended Systems....Pages 407-420
Front Matter....Pages 421-421
Back to the Ground-State: Electron Gas....Pages 423-434
The Exchange-Correlation Potential in the Adiabatic-Connection Fluctuation-Dissipation Framework....Pages 435-442
Dispersion (Van Der Waals) Forces and TDDFT....Pages 443-462
Kohn-Sham Master Equation Approach to Transport Through Single Molecules....Pages 463-477
Time-Dependent Transport Through Single Molecules: Nonequilibrium Green’s Functions....Pages 479-492
Scattering Amplitudes....Pages 493-505

✦ Subjects

Theoretical, Mathematical and Computational Physics;Quantum Physics;Theoretical and Computational Chemistry;Materials Science, general