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- Research interest:High-performance computations for material physics problems (in the past applied to superconducting, magnetic, metal-semiconductor hybrid materials, as well as soft-hard matter hybrids, e.g. large biomolecules with metallic ions/atoms/nanoparticles).Description of quantum effects in atomically-engineered functional materials for specific electronic, magnetic, and/or optical performance.Design, engineering and characterization of electronic devices based on new functional materials.
- Keywords:MATERIAL SCIENCES, COMPUTATIONAL PHYSICS, Physics (incl. astronomy)
- Disciplines:Applied mathematics in specific fields, Computer architecture and networks, Distributed computing, Information sciences, Information systems, Programming languages, Scientific computing, Theoretical computer science, Visual computing, Other information and computing sciences, Classical physics, Condensed matter physics and nanophysics, Elementary particle and high energy physics, Optical physics, Other physical sciences, Electronics, Ceramic and glass materials, Materials science and engineering, Semiconductor materials, Other materials engineering
- Research techniques:Developing theoretical models for physical processes in materials science and biochemistry.Performing simulations using model-suited software platforms and homemade codes. Efficient use of parallel CPU and GPU computing.Computational techniques for simulations ranging from atomistic scale (DFT, QMC), over mesoscale ((reactive) molecular dynamics, finite-difference/element methods) to macro scale (specific solvers for (coupled) nonlinear differential equations, suited for mechanical/thermal/optical and other properties).Calculation of mechanical and transport properties of soft-hard matter composites, specifically elastic transport properties, vibrational frequencies, and coupling of vibrational modes to electrons. Structural calculations using AbInit and LAMMPS. Quantum transport calculations using Quantum Espresso and TranSiesta.
- Users of research expertise:These techniques and their application to materials are of direct relevance to any engineer working on R&D related to functional materials, as well as nanotechnology and electronic devices beyond CMOS. Some of the available computational techniques are applicable on macroscale in e.g. stress-tests of materials, analysis of economic data, modelling spreading diseases, or any other problem described by (coupled) differential equations.