The first implementation of a theory — no experimental fitting, no empirical parameters, just fundamental constants and equations.
We talk a lot about machine learning potentials, DFT surrogates, and foundation models for materials. But here’s a quiet truth: every new, truly predictive method still starts with an ab initio version. ab initio versions
So next time you run a fast, production-level calculation, thank the awkward, unoptimized, 1990s-era ab initio code that proved the physics first. The first implementation of a theory — no