Biography

I am Shafiq Ur Rehman, a computational physicist and materials science engineer with a PhD background in computational condensed matter physics. My research uses first-principles calculations, ab-initio non-adiabatic molecular dynamics (NAMD), molecular dynamics, and high-performance computing to understand and design materials for sustainable energy applications.

My work focuses on the structural, electronic, optical, magnetic, and catalytic properties of two-dimensional materials and inorganic compounds. I am especially interested in photoanodes, photocathodes, photocatalytic materials, and the mechanisms that control stability and performance in energy conversion systems.

I combine scientific modeling with practical computational workflows: Linux, Python, VASP, Quantum ESPRESSO, LAMMPS, Materials Studio, COMSOL, and Mathematica. My goal is to connect accurate simulations with clear physical interpretation and useful materials design.