TY - JOUR
KW - paper
AU - Hannes Hübener
AU - E Luppi
AU - Valérie Véniard
AB - An ab initio formalism for the calculation of macroscopic second order responses within the time dependent density functional theory (TDDFT) framework is presented. The linear Dyson-like equation of TDDFT is generalized to second order and the resulting microscopic response is related to the macroscopic non-linear susceptibility. The macroscopic relations are obtained considering Maxwell\textquoterights equations and the non-linear relation between the microscopic and macroscopic field. Some approximations have to be made to account for many body effects. The impact of the several levels of approximation on the second harmonic spectrum is illustrated for the example of bulk AlAs in the zincblende structure. (C) 2010 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim
BT - PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
DA - AUG
DO - 10.1002/pssb.200983954
M1 - 8
N1 - 8th International Conference on Optics of Surfaces and Interfaces (OSI-VIII), Ischia, ITALY, SEP 07-11, 2009
N2 - An ab initio formalism for the calculation of macroscopic second order responses within the time dependent density functional theory (TDDFT) framework is presented. The linear Dyson-like equation of TDDFT is generalized to second order and the resulting microscopic response is related to the macroscopic non-linear susceptibility. The macroscopic relations are obtained considering Maxwell\textquoterights equations and the non-linear relation between the microscopic and macroscopic field. Some approximations have to be made to account for many body effects. The impact of the several levels of approximation on the second harmonic spectrum is illustrated for the example of bulk AlAs in the zincblende structure. (C) 2010 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim
PY - 2010
SP - 1984
EP - 1991
T2 - PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
TI - Ab initio calculation of second harmonic generation in solids
VL - 247
SN - 0370-1972
ER -