Time-Dependent Density Functional Theory

ISBN-13: 9783642071287 / Angielski / Miękka / 2010 / 555 str.

Miguel A.L. Marques;Carsten A. Ullrich;Fernando Nogueira

Opis

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 theo

Recenzje

From the reviews:

"Time-Dependent Density Functional Theory represents a concise overview of the field ... . this is a well-structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field." (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007)

"The reviewed book is a broad reflection of the current state of the TD DFT and summary of its achievements since 1984. It is naturally partitioned into the chapters that outline the formal theoretical approach of the TD DFT ... . To summarize, the book 'Time-Dependent Density Functional Theory' is a valuable book for those, PhD students in particular, who are interested in the whole spectrum of problems related to density functional theory and its broad applications to many-body quantum theory." (Eugene Kryachko, Zentralblatt MATH, Vol. 1110 (12), 2007)

Spis treści

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.

Blurb

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.