| ONDRAČKA, Pavel, D. HOLEC a Lenka ZAJÍČKOVÁ. Predicting Optical Properties from Ab Initio Calculations. OPTICAL CHARACTERIZATION OF THIN SOLID FILMS. BERLIN: SPRINGER-VERLAG BERLIN, 2018, roč. 64, č. 2018, s. 83-104. ISSN 0931-5195. Dostupné z: https://dx.doi.org/10.1007/978-3-319-75325-6_4. |
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@article{1512716,
author = {Ondračka, Pavel and Holec, D. and Zajíčková, Lenka},
article_location = {BERLIN},
article_number = {2018},
doi = {http://dx.doi.org/10.1007/978-3-319-75325-6_4},
keywords = {GENERALIZED-GRADIENT-APPROXIMATION; DENSITY-FUNCTIONAL APPROXIMATIONS; SELF-CONSISTENT GW; ELECTRON-GAS; GREENS-FUNCTION; ANATASE; ENERGY; LADDER; STATE},
language = {eng},
issn = {0931-5195},
journal = {OPTICAL CHARACTERIZATION OF THIN SOLID FILMS},
title = {Predicting Optical Properties from Ab Initio Calculations},
volume = {64},
year = {2018}
}
TY - JOUR
ID - 1512716
AU - Ondračka, Pavel - Holec, D. - Zajíčková, Lenka
PY - 2018
TI - Predicting Optical Properties from Ab Initio Calculations
JF - OPTICAL CHARACTERIZATION OF THIN SOLID FILMS
VL - 64
IS - 2018
SP - 83-104
EP - 83-104
PB - SPRINGER-VERLAG BERLIN
SN - 09315195
KW - GENERALIZED-GRADIENT-APPROXIMATION
KW - DENSITY-FUNCTIONAL APPROXIMATIONS
KW - SELF-CONSISTENT GW
KW - ELECTRON-GAS
KW - GREENS-FUNCTION
KW - ANATASE
KW - ENERGY
KW - LADDER
KW - STATE
N2 - In this chapter a short overview is given of some of the ab initio methods that can be used to predict optical properties of solids in order to gain insights into the underlying principles and to explain experimentally observed phenomena or predict properties of new materials. Density functional theory is presented as the most popular first principles technique for electronic structure calculations along with a brief description of a more sophisticated many body perturbation theory based on the Green's functions formalism. The Bethe-Salpeter equation is introduced as a mean to calculate optical properties including excitonic effects. Those methods are applied to a model system of crystalline silicon as well as more complicated oxide materials.
ER -
ONDRAČKA, Pavel, D. HOLEC a Lenka ZAJÍČKOVÁ. Predicting Optical Properties from Ab Initio Calculations. \textit{OPTICAL CHARACTERIZATION OF THIN SOLID FILMS}. BERLIN: SPRINGER-VERLAG BERLIN, 2018, roč.~64, č.~2018, s.~83-104. ISSN~0931-5195. Dostupné z: https://dx.doi.org/10.1007/978-3-319-75325-6\_{}4.
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