Rudra Banerjee

SRMIST, Kattankulathur… • 2K followers

Two years ago I posted about starting a DFT tutorial. I wasn't sure how far it would go. It has grown into something I'm genuinely proud of. The course now covers the full theoretical foundation of Density Functional Theory — from the many-body problem and Born–Oppenheimer approximation, through the Hohenberg–Kohn theorems and Kohn–Sham equations, to the complete exchange-correlation landscape, basis sets, pseudopotentials (including a full derivation of the PAW method), spin-polarised DFT, magnetism, and DFT+U for strongly correlated systems. Every chapter is written at the graduate level — with derivations, not just results. The goal has always been to give M.Sc. and Ph.D. students the theoretical minimum they need to actually understand what their calculations are doing, not just run them. The roadmap ahead is substantial. Coming next: band structure and phonons, defects and doping, surface chemistry, and practical workflows — from high-throughput screening to ML force fields. If you work on 2D materials, alloys, or correlated oxides, there is content being built specifically with those systems in mind. Still openly accessible. Still evolving. If there is a topic you want covered or a gap you have spotted, drop it in the comments. Feedback shapes what comes next. 🔗 https://lnkd.in/gVkptmts #DFT #ElectronicStructure #AbInitio #VASP #ComputationalMaterials #OpenScience #PhD #MSc