Technical Skills

First-Principles & DFT Codes

• DFT simulations: VASP, Quantum Espresso, FHI-aims, OpenMX, ABACUS, pyscf, SIESTA
• Phonon & electron-phonon coupling: Quantum Espresso with EPW
• Magnetic simulations: (Non-collinear) magnets with VASP and OpenMX
• Wannierization: Automized Wannierization with Quantum Espresso / Wannier90
• Excited-state calculations: Hybrid DFT and GW with FHI-aims, ABACUS, pyscf

Materials Properties

• Non-linear optics simulation
• Molecular dynamics simulations

Programming

• Languages: Python, Julia, Fortran, C(++), MATLAB, LaTeX
• Deep learning: Graph neural networks, equivariant neural networks
• Differentiable programming: Auto-differentiation for DFT