Disordered Crystals from First Principles I: Quantifying the Configuration Space
The work develops a first-principles method to calculate electron transport in crystals at finite temperatures by characterizing their configuration space and Gibbs measure. It combines quantum transport theory with molecular dynamics to create a compact Kubo formula for homogeneous phases. The key finding is that the complex atomic configuration space can be fully described using only five numerical parameters derived from near-neighbor correlations.