TY - JOUR
KW - paper
AU - Silvana Botti
AU - A Fourreau
AU - F Nguyen
AU - YO Renault
AU - Francesco Sottile
AU - Lucia Reining
AB - Time-dependent density functional theory faces an important problem when it comes to extended systems: The long-range component of the exchange-correlation kernel f(xc) is completely absent from local density or generalized gradient approximations, but it is believed to be present in the \textquoteleft\textquoteleftexact\textquoteright\textquoteright f(xc). Several attempts have been made to solve this issue, the simplest of them being the use of a model static long-range kernel of the form -alpha(static)/q(2). In this paper, we propose and motivate a dynamical extension of this model of the form -(alpha+beta omega(2))/q(2). The dynamical model is then used to calculate the dielectric function of a large variety of semiconductors and insulators. The absorption spectra of large gap insulators are remarkably improved with respect to calculations where the kernel is taken to be static. This approach is valid also for energies in the range of plasmons, and hence it yields, e.g., good electron energy loss spectra. Finally, we present some simple theoretical arguments that relate the parameters of the model to physical quantities, like the dielectric constant and the plasmon frequency.
BT - Phys. Rev. B
CY - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
DO - 10.1103/PhysRevB.72.125203
M1 - 12
N2 - Time-dependent density functional theory faces an important problem when it comes to extended systems: The long-range component of the exchange-correlation kernel f(xc) is completely absent from local density or generalized gradient approximations, but it is believed to be present in the \textquoteleft\textquoteleftexact\textquoteright\textquoteright f(xc). Several attempts have been made to solve this issue, the simplest of them being the use of a model static long-range kernel of the form -alpha(static)/q(2). In this paper, we propose and motivate a dynamical extension of this model of the form -(alpha+beta omega(2))/q(2). The dynamical model is then used to calculate the dielectric function of a large variety of semiconductors and insulators. The absorption spectra of large gap insulators are remarkably improved with respect to calculations where the kernel is taken to be static. This approach is valid also for energies in the range of plasmons, and hence it yields, e.g., good electron energy loss spectra. Finally, we present some simple theoretical arguments that relate the parameters of the model to physical quantities, like the dielectric constant and the plasmon frequency.
PB - AMERICAN PHYSICAL SOC
PP - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
PY - 2005
EP - 125203
T2 - Phys. Rev. B
TI - Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids
UR - http://dx.doi.org/10.1103/PhysRevB.72.125203
VL - 72
ER -