TY - JOUR
KW - paper
AU - L. Caramella
AU - G Onida
AU - F. Finocchi
AU - Lucia Reining
AU - Francesco Sottile
AB - We show the application of an efficient numerical scheme to obtain the independent-particle dynamic polarizability matrix chi((0))(r,r(\textquoteright),omega), a key quantity in modern ab initio excited-state calculations. The method has been applied to the study of the optical response of a realistic oxidized silicon surface, including the effects of crystal local fields. The latter are shown to substantially increase the surface optical anisotropy in the energy range below the bulk band gap. Our implementation in a large-scale ab initio computational code allows us to make a quantitative study of the CPU time scaling with respect to the system size, and demonstrates the real potential of the method for the study of excited states in large systems.
BT - Phys. Rev. B
CY - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
DA - MAY
DO - 10.1103/PhysRevB.75.205405
M1 - 20
N2 - We show the application of an efficient numerical scheme to obtain the independent-particle dynamic polarizability matrix chi((0))(r,r(\textquoteright),omega), a key quantity in modern ab initio excited-state calculations. The method has been applied to the study of the optical response of a realistic oxidized silicon surface, including the effects of crystal local fields. The latter are shown to substantially increase the surface optical anisotropy in the energy range below the bulk band gap. Our implementation in a large-scale ab initio computational code allows us to make a quantitative study of the CPU time scaling with respect to the system size, and demonstrates the real potential of the method for the study of excited states in large systems.
PB - AMERICAN PHYSICAL SOC
PP - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
PY - 2007
T2 - Phys. Rev. B
TI - Optical properties of real surfaces: Local-field effects at oxidized Si(100)(2x2) computed with an efficient numerical scheme
UR - http://dx.doi.org/10.1103/PhysRevB.75.205405
VL - 75
ER -