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.
C. Hüter, P. Shanthraj, E. J. McEniry, R. Spatschek et al. Multiscale modelling of hydrogen transport and segregation in polycrystalline steels Metals, MDPI, Basel, Switzerland, 8, 430, (2018)
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)
E. J. McEniry, T. Hickel, J. Neugebauer. Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures Acta Materialia, Elsevier, 150, 53-58, (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)
Dr. Georg Madsen
Tel: +49 234 32 29313