A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor alloy heterostructures. The parameters of an eight-band k · p-Hamiltonian are fitted to the effective band structure of an appropriate alloy. The envelope function approach is applied to model the quantum well using the k · p-wave functions and eigenvalues as starting point for calculating the optical properties of the heterostructure. It is shown that Luttinger parameters derived from band structures computed with the TB09 density functional reproduce extrapolated values. The procedure is illustrated by computing the absorption spectra for a (AlGa)As/Ga(AsP)/(AlGa)As quantum well system with varying phosphide content in the active layer.An ab initio based approach to optical properties of semiconductor heterostructures 2 this purpose. Today, up to five different semiconductors are mixed resulting in quinary alloys, e.g. (GaIn)(NAsSb) [1,2,3,4,5] or (AlInGa)(AsSb) [6,7,8]. In addition, modern growth techniques allow the production of very pure compounds which is essential for optical properties. With this ever increasing number of available materials, it becomes increasingly important to predict the optical properties of new compounds to determine their usability for application in opto-electronic devices such as semiconductor lasers or solar cells.In this work, we present a method to calculate the optical properties of III-V heterostructures based on a first principles approach. For this purpose, the band structure of the semiconductor heterostructure is obtained within k · p-theory [9] and the envelope function approach [10] as described in section 2.2. However, this approach heavily depends on material parameters such as effective masses which ultimately need to be extracted from experiments. To cope with this issue, we use density functional theory (DFT) [11] to calculate the bulk band structures of each quantum well (QW) within the sample. To overcome the common shortcoming of DFT to underestimate the band gap of semiconductors [12], an advanced functional is used. A bulk k · p-band structure [9] is then fitted to its DFT counterpart. This approach results in a set of effective material parameters which are used to obtain the band structure of the QW sample within the envelope function approach.The resulting energy bands and wave functions from the k · p-calculation serve as starting point for the calculation of the optical properties. We calculate the absorption using the semiconductor Bloch approach [13] as outlined in section 2.4. The computation of other quantities such as the refractive index or photo luminescence is also possible within our microscopic approach. However, in this work we only aim at demonstrating the possibility of combining DFT and the semiconductor Bloch approach. Therefore, we chose a Ga(AsP) QW with (AlGa)As barriers, a well known III-V material s...