I am developing various high-performance molecular and atomistic simulation methods, predominantly for interpretation of high-resolution atomic-force microscopy (AFM) and scanning tunneling microscopy (STM). These methods combine both classical and quantum approach in order to achieve favorable balance between performance and accuracy.
AFM and STM with tip decorated by an inert molecule (CO,Xe) are unique tools for direct visualization of individual atoms and bonds in single molecule, molecular manipulation and even building complex supramolecular structures, which can eventually be used as computational circuits or other nano-machines. Data from AFM/STM are often difficult to interpreted without help of simulations. Similarly, the rules guiding AFM/STM manipulation and tip-induced chemical reactions are an ongoing research, and fast predictive simulations will be required for any engineering applications.
- Principles of sub-molecular resolution with a flexible tip (carbon monoxide, xenon)
- Automatic interpretation of AFM data
- Fast approximations to quantum description of electrons in molecules