Current EU Projects
The EPFL-led ITN MoWSeS (http://mowses.epfl.ch) focuses on nanoelectronics with two-dimensional dichalcogenides. In this project SCM and Jacobs are DFT(B) method developing partners, in synergy with the QUASINANO project, for heat transport, charge transport and optical properties of two-dimensional semiconductors.
This has already resulted in the successful implementation of NEGF in DFTB for calculating transport properties of large MoWSeS structures such as rippled nanosheets and multi-walled nanotubes.
Charge transport properties of MoS depend strongly on deformations (top left, Adv. Mater. 25, 5473 (2013)) and strain (bottom left, Scientific Reports 3, 2961 (2013)). The band gap of 2D semiconductors decreases with increasing electric fields (right, Phys. Chem. Chem. Phys. 16, 11251 (2014)).
SCM participates in an experiment in Fortissimo (www.fortissimo-project.eu), which aims to bring cloud-based HPC solutions to small and medium enterprises (SMEs). The ADF and ReaxFF codes are being accelerated for hybrid CPU-GPU architectures and we are also setting up ADF for remote (cloud) computing with web-based visualization.
We are proud to offer ADF in the cloud through our partner CrunchYard.
Three European Industrial Doctorate candidates develop QM/MM methods and ab initio molecular dynamics for ground and excited states in the PROPAGATE project, with the SCM and Jacobs University (now: Leipzig) as partners and the VU as an associate partner. In this project, UV/VIS spectra with TDDFTB have been implemented as well as density matrix purification for faster, linear-scaling DFTB calculations. More recently, excited state gradients have been implemented for TDDFTB, so that one can optimize excited states or calculate vibrational progression of excited states.
Time-dependent DFTB enables calculation of UV/VIS spectra of entire proteins: R. Rüger, E. van Lenthe, Y. Lu, J. Frenzel, T. Heine, and L. Visscher,Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB, J. Chem. Theory Comput. 11, 157-167.
As an associate partner, SCM is hosting secondments of students in the Theoretical Chemistry and Computational Modeling network, as well as participating in hands-on workshops. The largest project we are involved in is on organic electronics, in collaboration with Ria Broer’s group in Groningen.
New methods for efficiently and accurately treating DEFects in NETwork materials (MOFs) are being developed by SCM and other partners (Ghent, Bochum) in this European Training Network. Together with experimental groups and industrial partners the aim is to engineer materials for their catalytic and gas sorption properties.