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A Primer in Density Functional Theory (Hardcover, 2003 ed.): Carlos Fiolhais, Fernando Nogueira, Miguel A. L Marques A Primer in Density Functional Theory (Hardcover, 2003 ed.)
Carlos Fiolhais, Fernando Nogueira, Miguel A. L Marques
R1,945 Discovery Miles 19 450 Ships in 10 - 15 working days

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

Time-Dependent Density Functional Theory (Hardcover, 2006 ed.): Miguel A. L Marques, Carsten A. Ullrich, Fernando Nogueira,... Time-Dependent Density Functional Theory (Hardcover, 2006 ed.)
Miguel A. L Marques, Carsten A. Ullrich, Fernando Nogueira, Angel Rubio, Kieron Burke, …
R3,200 R2,668 Discovery Miles 26 680 Save R532 (17%) Ships in 10 - 15 working days

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

A Primer in Density Functional Theory (Paperback, Softcover reprint of the original 1st ed. 2003): Carlos Fiolhais, Fernando... A Primer in Density Functional Theory (Paperback, Softcover reprint of the original 1st ed. 2003)
Carlos Fiolhais, Fernando Nogueira, Miguel A. L Marques
R1,974 Discovery Miles 19 740 Ships in 18 - 22 working days

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

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