Computational Materials Physics & AI

I am completing my PhD in Computational Materials Physics under Prof. Dario Alfè at University College London (thesis submitted), specializing in first-principles calculations, atomistic modelling, machine learning, and agentic AI systems for autonomous materials discovery. My research develops ab initio methodologies for high-pressure binary alloy phase equilibria and melting curves, integrating DFT, molecular dynamics, and machine-learned interatomic potentials with thermodynamic free-energy calculations. I model material defects, electrides, and photocatalysts via Gibbs free-energy reaction pathways. Furthermore, I compute electronic, structural, mechanical, magnetic, optical, and quantum-transport phenomena via DFT and NEGF formalisms.