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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.
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.
Zusammenfassung
The only textbook style volume on time-dependent DFT available.
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.
Details
Erscheinungsjahr: | 2006 |
---|---|
Fachbereich: | Thermodynamik |
Genre: | Physik |
Rubrik: | Naturwissenschaften & Technik |
Medium: | Buch |
Seiten: | 628 |
Reihe: | Lecture Notes in Physics |
Inhalt: |
xxxiv
555 S. |
ISBN-13: | 9783540354222 |
ISBN-10: | 3540354220 |
Sprache: | Englisch |
Herstellernummer: | 11767107 |
Ausstattung / Beilage: | HC runder Rücken kaschiert |
Einband: | Gebunden |
Redaktion: |
Marques, Miguel A. L.
Ullrich, Carsten A. Gross, Eberhard K. U. Rubio, Angel Burke, Kieron Nogueira, Fernando |
Herausgeber: | Miguel A L Marques/Carsten A Ullrich/Fernando Nogueira et al |
Auflage: | 2006 |
Hersteller: |
Springer-Verlag GmbH
Springer Berlin Heidelberg Lecture Notes in Physics |
Maße: | 241 x 160 x 38 mm |
Von/Mit: | Miguel A. L. Marques (u. a.) |
Erscheinungsdatum: | 14.08.2006 |
Gewicht: | 1,098 kg |
Zusammenfassung
The only textbook style volume on time-dependent DFT available.
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.
Details
Erscheinungsjahr: | 2006 |
---|---|
Fachbereich: | Thermodynamik |
Genre: | Physik |
Rubrik: | Naturwissenschaften & Technik |
Medium: | Buch |
Seiten: | 628 |
Reihe: | Lecture Notes in Physics |
Inhalt: |
xxxiv
555 S. |
ISBN-13: | 9783540354222 |
ISBN-10: | 3540354220 |
Sprache: | Englisch |
Herstellernummer: | 11767107 |
Ausstattung / Beilage: | HC runder Rücken kaschiert |
Einband: | Gebunden |
Redaktion: |
Marques, Miguel A. L.
Ullrich, Carsten A. Gross, Eberhard K. U. Rubio, Angel Burke, Kieron Nogueira, Fernando |
Herausgeber: | Miguel A L Marques/Carsten A Ullrich/Fernando Nogueira et al |
Auflage: | 2006 |
Hersteller: |
Springer-Verlag GmbH
Springer Berlin Heidelberg Lecture Notes in Physics |
Maße: | 241 x 160 x 38 mm |
Von/Mit: | Miguel A. L. Marques (u. a.) |
Erscheinungsdatum: | 14.08.2006 |
Gewicht: | 1,098 kg |
Warnhinweis