Density Functional Theory (DFT)
Density functional theory (DFT) is the dominant quantum-mechanical method for computing the electronic structure of atoms, molecules, and materials from first principles, used to predict crystal structures, reaction energetics, electronic properties, and phase stability. As a hard skill it requires setting up and running calculations in codes like VASP, Quantum ESPRESSO, or CP2K, selecting exchange-correlation functionals appropriate to the material class, converging k-point and plane-wave cutoff parameters, and interpreting band structures, density of states, and formation energies. Battery researchers apply DFT to screen cathode and electrolyte candidates, compute lithium migration barriers, and rationalize observed capacity and voltage data with atomistic-level understanding.
