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Computational Materials Science

News: Awards

Dr. Sergei Tretiak (Los Alamos National Laboratory, New Mexico, US) receives the Alexander von Humboldt Research Award (October 2021): The Bremen Center for Computational Materials Science at University of Bremen and the Ultrafast Nanooptics Group of University of Oldenburg are happy to announce, that Dr. Sergei Tretiak from Los Alamos National Laboratory has been honored with the Alexander von Humboldt Research Award. Both, the host Prof. Dr. Thomas Frauenheim and Dr. Sergei Tretiak share common research interests in modeling of photo-induced phenomena in extended molecular systems, condensed matter, nanoscale materials and interfaces, and devices and collaborate on this with the Nanooptics Group of Prof. Christoph Lienau au Universtity of Oldenburg.     


Dr. Arkamita Bandyopadhyay has been awarded a Humboldt Research Fellowship for Postdoctoral Researchers (June 2021)  The primary research interest encompasses electronic, magnetic, structural, optical and dynamical properties in a range of quantum systems. I am particularly interested in studying the molecular doping, atomic substitution or spin textures and their effects on the electronic, charge transfer and magnetic states of low dimensional systems. I intent to study the effect of surface, electric field and doping in the charge or electron transfer processes in complex heterogeneous van der Waals structures. Time dependent processes in complex systems for modulating optical properties can also be an interesting area of study in these layered materials.

Prof. Dr. Jianping Xiao Dalian Institute of Chemical Physics, Chinese Academy of Sciences, will actively participate in the project as a Mercator Fellow (MF). Prof. Xiao was awarded in the Thousand Youth Talents Plan Project in China in 2019. The energetic data for the studied sys-tem, including both the thermodynamic and kinetic data for catalytic reactions, will be calculated by Prof. Xiao’s group based on high-throughput DFT calculations. Moreover, according to the energetic data, Prof. Xiao’s group will provide an advanced strategy in investigating either the catalytic mechanisms or predicting catalytic activity/selectivity trends. Currently, Prof. Xiao has combined the fundamental catalytic model with mathematic algorithms towards the establishment of high-dimension reaction phase diagram for highly efficient catalyst design. In addition, Prof. Xiao has rich experience in the theoretical studying of various catalytic reactions, including CO2RR, ORR, NORR, MTO, SCR and deNOx reactions. In the field of confined catalysis, Prof. Xiao put forward the concept of confinement energy towards the understanding of confined ca-talysis. Prof. Xiao also focused on the development of theoretical method calculating potential-dependent activation barrier in the field of photocatalysis and electrocatalysis.

Prof. Dr. Traian Dumitricã  University of Minnesota, USA, will actively participate in the proposed project as a Mercator Fellow (MF). In addition to the specific work planned for MF described in each work package, Prof. Dumitrica will bring a complementary continuum mechanics and heat transfer engineering perspective to the project, as well as his unique expertise in utilizing the OMD method described in this proposal.  For example, the research described in WP3 hinges on the application of a new computational capability resulted by the coupling of SCC-DFTB with objective molecular dynamics, to compute the twisted structures of nanowires with dislocations. Funded by National Science Foundation, USA, Prof. Dumitrică already succeeded in coupling the non-orthogonal tight binding (non-SCC) with objective molecular dynamics. In 2012, Prof. Dumitrică spent part of his sabbatical in Bremen, as a Visiting Professor at BCCMS. While in Bremen, he worked on an approach [TD2] to insure the robust coupling of OMD with SCC-DFTB in DFTB+. On the application side, Prof. Dumitrică demonstrated the direct application of the OMD method for simulating bending, twisting and extension of a variety of emerging nanostructures (and bulk materials), and for capturing associated phenomena such as strain, plasticity, and fracture, as well as dislocation-thermal properties relations.