Simplified models of the electronic structure
The group of Dr. Madsen develops in close collaboration with the ASG Modelling a framework for obtaining tight-binding models of the electronic structure by projecting the full density functional theory Hamiltonian on an atomic orbital-like minimal basis set.
Boltzmann Transport Properties (BoltzTraP) is a program for calculating the semi-classic transport coefficients.
Download the code here.
If you are interested in a PhD position in this group, please have a look here.
R. Stern, T. Wang, J. Carrete, N. Mingo et al. Influence of point defects on the thermal conductivity in FeSi Physical Review B, 97, 195201, (2018)
A. Katre, J. Carrete, T. Wang, G. Madsen et al. Phonon transport unveils the prevalent point defects in GaN Physical Review Materials, 2, 050602, (2018)
J. Wang, G. Madsen, R. Drautz. Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study Modelling and simulation in materials science and engineering, 26, 025008, (2018)
J. Carrete, B. Vermeersch, A. Katre, A. Roekeghem et al. almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials Computer Physics Communications, 220, 351-362, (2017)
B. Dongre, T. Wang, G. Madsen. Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity Modelling and Simulation in Materials Science and Engineering, 25, 8, (2017)
Dr. Georg Madsen
Tel: +49 234 32 29313