Computational Materials Science

"Taking the guesswork out of NanoScience and Technology"

Understanding the magnetic, optical, electrical and structural properties of solids in terms of their chemical composition and atomic structure by numerically solving the quantum mechanical equations describing the motion of the electrons is the central research activity of the group Computational Materials Science. These equations contain no input from experiment other than the fundamental physical constants, making it possible to analyze the properties of systems which are difficult to characterize experimentally or to predict the physical properties of materials which have not yet been made. This is especially important when experimentalists attempt to make hybrid structures approaching the nanoscale.


The CMS group is part of the MESA+ institute for Nanotechnology at the University of Twente.

Latest news

13-05-2016 PhD Defence Mojtaba Farmanbar

On 13 May 2016, Mojtaba Farmanbar successfully defended his thesis entitled
"Computational Study of Interfaces and Edges of 2D Materials". ... read more

11-05-2016 Publication in Physical Review Letters by Lei Wang and Rien Wesselink

on the Computational discovery of a giant interface spin Hall effect. ... read more

Taher Amlaki

08-04-2016 PhD Defence Taher Amlaki

On 8 April 2016, Taher Amlaki successfully defended his thesis entitled
"Modeling Graphene-Substrate Interactions". ... read more

Yi Liu

10-06-2015 Rapid Communication in Physical Review B by Yi Liu

on a direct method for calculating temperature dependent transport properties of complex materials from first principles ... read more