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

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

Mojtaba Farmanbar

17-04 -2015 Rapid Communication in Physical Review B by Mojtaba Farmanbar

on controlling the Schottky barrier at a contacs between the two dimensional semiconductor MoS2 and a metal by inserting a monolayer of hexagonal BN ... read more

FOM grant for 2D semiconductor nanomaterials

In a joint proposal with the universities of Delft, Nijmegen, Groningen and Twente, headed by Harold Zandvliet, we received a FOM grant to realize, study and understand two-dimensional semiconductor structures made from silicon, germanium, phosphorus or transition metal chalcogenides like MoS2 ... read more

FOM grant for spin-dependent interactions

In a joint proposal with the universities of Nijmegen, Eindhoven and Twente, headed by Theo Rasing, we received a FOM grant to study the spin-dependent interactions in a highly nonequilibrium system formed by exciting magnetic materials with ultrashort laser pulses ... read more