Optical properties of nanostructures from time-dependent density functional theory

A. Castro, M. A. L. Marques, J. A. Alonso and A. Rubio. Optical properties of nanostructures from time-dependent density functional theory. Journal of Computational and Theoretical Nanoscience. 2004, Vol. 1, p. 231-2004.

— as in optical absorption of light—it is sufficient to treat the field within linear response theory; (ii) Otherwise, nonlinear effects are important, and one has to resort to the full solution of the time- dependent Kohn-Sham equations. This latter regime is of paramount relevance in the emerging field of research with intense and ultrashort laser pulses. This review is divided into two parts: First we give a brief overview of the theoretical foundations of the theory, both in the linear and non-linear regimes, with special emphasis on the problem of the choice of the exchange-correlation functional. Then we present a sample of applications of TDDFT to systems ranging from atoms to clusters and to large biomolecules. Although most of these applications are in the linear regime, we show a few examples of non-linear phenomena, such as the photo-induced dissociation of molecules. Many of these applications have been performed with the recently developed code octopus ( http://www. tddft. org/programs/octopus ).

— as in optical absorption of light—it is sufficient to treat the field within linear response theory; (ii) Otherwise, nonlinear effects are important, and one has to resort to the full solution of the time- dependent Kohn-Sham equations. This latter regime is of paramount relevance in the emerging field of research with intense and ultrashort laser pulses. This review is divided into two parts: First we give a brief overview of the theoretical foundations of the theory, both in the linear and non-linear regimes, with special emphasis on the problem of the choice of the exchange-correlation functional. Then we present a sample of applications of TDDFT to systems ranging from atoms to clusters and to large biomolecules. Although most of these applications are in the linear regime, we show a few examples of non-linear phenomena, such as the photo-induced dissociation of molecules. Many of these applications have been performed with the recently developed code octopus ( http://www. tddft. org/programs/octopus ).