"Learning to describe nature from the of quantum dance of eigenstates and eigenvalues"

I specialise in Density Functional Theory (DFT), Machine Learning Interatomic Potentials (MLIPs) and Generative modelling. Am working at the intersection of quantum chemistry and artificial intelligence to solve the inverse design problem.

Current Focus 🎯

• Interpreting reactivity from its wavefunction to create novel catalysts.

Technical Arsenal 🛠️

• Quantum Chemistry: Electronic structure theory, Statistical Thermodynamics, Molecular Dynamics
• Computational Tools: pymatgen, ASE, Sella, VASP, Quantum ESPRESSO, ORCA, Gaussian, LAMMPS, MLIPs

Does nature truly have exponential compute or there exists an elegant solution to resolving it?