NIC Excellence Project Awarded to Prof. Rohlfing

The Peer Review Board of the John von Neumann Institute for Computing (NIC) regularly awards the title "NIC Excellence Project" to outstanding simulation projects. At its October meeting, the board decided to honour Prof. Michael Rohlfing (University of Münster) for his project “Spectra of 2D layered materials”.

Structural and opto-electronic properties of condensed matter are determined by electronic quantum mechanics on the atomic length scale, ranging from molecules to extended crystals. This local quantum mechanics competes with the geometry structure on the nanometer scale, asking for theoretical description by ab initio (or “first-principles”) techniques in which the atomic orbitals constitute the smallest active unit. This is especially true for low-dimensional materials such as monolayers of transition-metal dichalcogenides (e.g. molybdenum disulfide). The intrinsic properties of a material can be manipulated by external influences, such as deposition on a substrate, geometric strain, external electric or magnetic fields, gating from applying a voltage, and a dielectric environment, thus opening up the possibility of functional design. In this context, the theoretical understanding of the response to such external stimuli appears to be particularly important. The main topic of the project is the investigation of (opto)electronic spectra, i.e. single-particle spectra (band structures) and two-particle excitations (optical spectra) from first principles. For more details, see https://go.fzj.de/nic-ep-2022-2.

Contact: Dr. Alexander Trautmann, coordination-office@fz-juelich.de

from JSC News No. 294, 7 February 2023