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.
Inhaltsverzeichnis
Basics. - Basics. - Formal Theory. - Beyond the Runge-Gross Theorem. - to the Keldysh Formalism. - Initial-State Dependence and Memory. - Current Density Functional Theory. - Multicomponent Density-Functional Theory. - Intermolecular Forces and Generalized Response Functions in Liouville Space. - Approximate Functionals. - Time-Dependent Deformation Approximation. - Exact-Exchange Methods and Perturbation Theory along the Adiabatic Connection. - Approximate Functionals from Many-Body Perturbation Theory. - Exact Conditions. - Numerical Aspects. - Propagators for the Time-Dependent Kohn-Sham Equations. - Solution of the Linear-Response Equations in a Basis Set. - Excited-State Dynamics in Finite Systems and Biomolecules. - Time Versus Frequency Space Techniques. - Applications: Linear Response. - Linear-Response Time-Dependent Density Functional Theory for Open-Shell Molecules. - Atoms and Clusters. - Semiconductor Nanostructures. - Solids from Time-Dependent Current DFT. - Optical Properties of Solids and Nanostructures from a Many-Body f xc Kernel. - Linear Response Calculations for Polymers. - Biochromophores. - Excited States and Photochemistry. - Applications: Beyond Linear Response. - Atoms and Molecules in Strong Laser Fields. - Highlights and Challenges in Strong-Field Atomic and Molecular Processes. - Cluster Dynamics in Strong Laser Fields. - Excited-State Dynamics in Extended Systems. - New Frontiers. - Back to the Ground-State: Electron Gas. - The Exchange-Correlation Potential in the Adiabatic-Connection Fluctuation-Dissipation Framework. - Dispersion (Van Der Waals) Forces and TDDFT. - Kohn-Sham Master Equation Approach to Transport Through Single Molecules. - Time-Dependent Transport Through Single Molecules: Nonequilibrium Green s Functions. - Scattering Amplitudes.
