Time-Dependent Density Functional Theory (Lecture Notes in Physics, 706)

The year 2004 was a remarkable one for the growing ?eld of time-dependent density functional theory (TDDFT). Not only did we celebrate the 40th - niversary of the Hohenberg-Kohn paper, which had laid the foundation for ground-state density functional theory (DFT), but it was also the 20th - niversary of the work by Runge and Gross, establishing a ?rm footing for the time-dependent theory. Because the ?eld has grown to such prominence, and has spread to so many areas of science (from materials to biochemistry), we feel that a volume dedicated to TDDFT is most timely. TDDFT is based on a set of ideas and theorems quite distinct from those governingground-stateDFT,butemployingsimilar techniques.Itisfarmore than just applying ground-state DFT to time-dependent problems, as it - volves its own exact theorems and new and di?erent density functionals. Presently,themostpopularapplicationistheextractionofelectronicexcit- state properties, especially transition frequencies. By applying TDDFT after thegroundstateofamoleculehasbeenfound,wecanexploreandunderstand the complexity of its spectrum, thus providing much more information about the species. TDDFT has a especially strong impact in the photochemistry of biological molecules, where the molecules are too large to be handled by t- ditional quantum chemical methods, and are too complex to be understood with simple empirical frontier orbital theory. 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

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.

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. 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. This work is a comprehensive, textbook-style introduction to the relevant basics and techniques