Multiscale modelling

Qualification

• Theoretical Chemistry & Biology (Ph.D., KTH Royal Institute of Technology)

Current work

• hybrid simulation approaches for optoelectronic responses of biomolecules
• large-scale parallelization of quantum chemistry calculations
• code development for VeloxChem
• benchmark and optimization of scientific computing codes
• support and training for PDC users

Can help PDC users with

• general scientific computing problems
• troubleshooting scientific software
• parallelization of scientific computing codes

Previous research and work

• multiscale modelling of optoelectronic and magnetic properties of organic functional materials
• optimization of force field parameters for organic molecules and metal nanoparticles
• ab initio exciton model for efficient and scalable simulations of multichromophoric systems