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marques miguel a.l. (curatore); ullrich carsten a. (curatore); nogueira fernando (curatore); rubio angel (curatore); burke kieron (curatore); gross eberhard k. u. (curatore) - time-dependent density functional theory
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Time-Dependent Density Functional Theory

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Dettagli

Genere:Libro
Lingua: Inglese
Editore:

Springer

Pubblicazione: 08/2006





Trama

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.




Sommario

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.










Altre Informazioni

ISBN:

9783540354222

Condizione: Nuovo
Collana: Lecture Notes in Physics
Dimensioni: 235 x 155 mm
Formato: Copertina rigida
Illustration Notes:XXXIV, 555 p.
Pagine Arabe: 555
Pagine Romane: xxxiv


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