TY - JOUR
KW - exciton
KW - optical absorption
KW - ab initio calculation
KW - condensed matter
KW - paper
AU - Stefan Albrecht
AU - G Onida
AU - Lucia Reining
AU - Rodolfo Del Sole
AB - Ab initio calculations, based on the density functional theory (DFT) in the local density approximation (LDA), allow for the description of the ground state properties of a wide class of materials. Also one-quasiparticle excitations can be obtained with good precision by adding self-energy corrections to the DFT-LDA eigenvalues. A realistic description of two-particle excitations, like the creation of electron-hole pairs in absorption experiments, is hardly feasible for systems where the electron and the hole interact. In this work we show how such excitonic effects can be included in ab initio electronic structure calculations, via the solution of an effective two-particle equation. Results for different systems are presented. Copyright (C) 1998 Elsevier Science B.V.
BT - Comp. Mat. Science
CY - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
DA - FEB
M1 - 1-4
N1 - Symposium on Computational Modeling of Issues in Materials Science at the International Conference on Applied Materials / European-Materials-Research-Society Meeting, STRASBOURG, FRANCE, JUN 16-20, 1997
N2 - Ab initio calculations, based on the density functional theory (DFT) in the local density approximation (LDA), allow for the description of the ground state properties of a wide class of materials. Also one-quasiparticle excitations can be obtained with good precision by adding self-energy corrections to the DFT-LDA eigenvalues. A realistic description of two-particle excitations, like the creation of electron-hole pairs in absorption experiments, is hardly feasible for systems where the electron and the hole interact. In this work we show how such excitonic effects can be included in ab initio electronic structure calculations, via the solution of an effective two-particle equation. Results for different systems are presented. Copyright (C) 1998 Elsevier Science B.V.
PB - European Mat Res Soc
PP - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
PY - 1998
SP - 356
EP - 361
T2 - Comp. Mat. Science
TI - Ab initio calculation of excitonic effects in realistic materials
VL - 10
ER -