Title:
Active learning across the chemical space of two-dimensional materials.

Speaker: Süleyman Er (DIFFER)
Time: Sept. 20, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

An increasing interest in building new two-dimensional 2D materials has emerged recently. This is due to good control on the growth of both single layers and multi-layers of 2D crystals and the huge flexibility in tailoring the electronic properties through new structural arrangements and modifications. The family of 2D materials already contains insulators, semiconductors, ferroelectrics, and ferromagnetic materials, and is continuously expanding with the newly predicted compounds.

Electronic structure calculations are the main tool in predicting the key properties of the existing and the feasible 2D materials that can be synthesized. In this presentation, I will first explain how we employ density functional theory (DFT) calculations to design completely new 2D lateral heterostructures of transition metal dichalcogenides for future nanoelectronic applications, such as field effect transistors. Next, I will present our ongoing work on using a computational repository of 2D compounds for the deep learning studies of the interesting features, including heat of formation, bandgaps, band edge positions, polarizability, and elastic tensors … etc.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. .

Title:
Fokker-Planck equation for chemical reactions in plasmas.

Speaker: Paola Diomede (Fusion Energy, DIFFER)
Time: June 7, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

In non-equilibrium plasmas, the kinetics of chemical reactions involving species with internal levels is very complex because of the high number of quantum states whose population is changing in the course of the process and must be accounted for.

Title:
Simulating and optimising turbulence in stellarators.

Speaker: Josefine Proll (Science and Technology of Nuclear Fusion, TU/e)
Time: May 24, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

Stellarators, the twisted siblings of the axisymmetric fusion experiments called tokamaks, have historically suffered from confining the heat of the plasma insufficiently compared with tokamaks and were therefore considered to be less promising candidates for a fusion reactor.

Title:
Computational materials science from first principles.

Speaker: Geert Brocks (Computational Materials Science, UTwente)
Time: April 26, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

As undergraduates we are taught that quantum mechanics forms the basis of all physical and chemical properties of materials. From a practical perspective, however, the fundamental quantum mechanical equations of motion can be solved for very small systems only.