Time-Dependent Density Functional Theory

Miguel A.L. Marques (Curatore)

Carsten A. Ullrich (Curatore)

Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, 2006

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.

• Curatore: Miguel A.L. Marques, Carsten A. Ullrich
• Editore: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
• Collana: Lecture Notes in Physics
• Anno: 2006
• Rilegatura: Hardback
• Pagine: 555 p.
• Dimensioni: 235 x 155 mm
• EAN: 9783540354222

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