TDDFT for nanostructures and biomolecules: A time-dependent density-functional theory scheme for the computation of the electromagnetic response of nanostructure - Tapa blanda

Castro, Alberto

 
9783846554029: TDDFT for nanostructures and biomolecules: A time-dependent density-functional theory scheme for the computation of the electromagnetic response of nanostructure
Tapa blanda
ISBN 10: 3846554022 ISBN 13: 9783846554029
Editorial: LAP LAMBERT Academic Publishing, 2011

Sinopsis

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.

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Reseña del editor

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.

Biografía del autor

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).

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Editorial
LAP LAMBERT Academic Publishing
Año de publicación
2011
Idioma
Inglés
ISBN 10 
3846554022
ISBN 13 
9783846554029
Encuadernación
Tapa blanda
Número de páginas
264
Contacto del fabricante
no disponible
Persona responsable
no disponible