Density Functional Theory, Explained Without the Math
DFT predicts what materials do, from first principles, using electron density instead of wavefunctions. Here is how it works and what it gets wrong.
Tag: DFT
What Is a Machine-Learned Interatomic Potential?
An MLIP gives you near-DFT accuracy at close to classical-MD speed. Here is how these potentials work, where the speed comes from, and how they fail.