Definition
Plain language
A standard computer method for predicting how atoms and electrons behave in a material.
As stated in the literature
Quantum-mechanical electronic structure method that models many-electron systems via the electron density functional; workhorse of computational materials science.
Also called: DFT
Why it matters: It is the routine tool that lets researchers predict material behaviour computationally, which also means a fabricated result can be dressed in familiar-looking calculations.
For example, a chemist can run this calculation to estimate how strongly a hydrogen atom would bind inside a metal before ever setting up an experiment.
Heard on the show
“There's an electrolysis cell, volume fractions of vacancy phases in palladium, citations to neutron diffraction and density functional theory.”Episode 240 — Frontier Models Designed Follow-Ups To Fraudulent Papers 93% Of The Time