TDDFT for nanostructures and biomolecules

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Dezember 2011



We present a study of first principles computational techniques for the description of chemical systems in the nanometer scale: clusters, nanostructures and biomolecules. The scope of our methodology comprises linear and non-linear interactions of electromagnetic fields with nanostructures, the latter being described through the point-nuclei approximation, whereas the electromagnetic fields are described classically. We have focused on both small to medium sized inorganic clusters and on small organic and biological systems. We have considered both their linear photoresponse (e.g. optical absorption) and their non-linear interaction with intense femtosecond lasers. Also, the underlying nuclear structure is not inert: the coupling of the excited electronic states with the vibronic degrees of freedom is also studied -- which may lead to processes such as photodissociation, photoisomerization, etc. In these latter cases, we have investigated non-adiabatic molecular dynamics simulations within our formalism.


Alberto Castro studied Physics at the University of Valladolid, Spain, where he received his PhD in 2004. He has worked at the Free University of Berlin and at the Fritz-Haber Institute of the Max-Planck Society, also in Berlin, and currently works at the Institute for Biocomputation and Physics of Complex Systems (BIFI), in Zaragoza (Spain).
EAN: 9783846554029
ISBN: 3846554022
Untertitel: A time-dependent density-functional theory scheme for the computation of the electromagnetic response of nanostructure. Paperback. Sprache: Englisch.
Verlag: LAP Lambert Academic Publishing
Erscheinungsdatum: Dezember 2011
Seitenanzahl: 264 Seiten
Format: kartoniert
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