Dr. Simil’s research focuses on the computational study of condensed matter physics and chemistry, particularly electronic properties of strongly correlated low-dimensional systems. His research includes Density functional theory (DFT) calculations and tight-binding (TB) modeling to gain an understanding of the electronic, optical, and magnetic properties of 2D covalent organic frameworks (COFs). Dr. Simil was involved in implementing numerical methods, including DMRG methods and exact diagonalization methods. He is also interested in studying metal-semiconductor interfaces, DNA sequencing using different two-dimensional materials, and quantum transport using the DFT method.

Physical and Engineering Division

First-Principles Calculations Perovskite materials Covalent Organic Framework  Materials Interfaces and Defects