Compressive sensing lattice dynamics. I. General formalism

Abstract

Anharmonic vibrational effects in solids, although essential for the finite-temperature properties, remain difficult to model via first-principles calculations. The authors detail a systematic information-theory based approach: compressive sensing lattice dynamics. The conventional lattice dynamics theory is recast into a form, suited for complex multicomponent compounds with large unit cells. With $L$1 regularization, the anharmonic force constants can be obtained efficiently using modest sets of training structures. The approach therefore allows for easier access to finite-temperature properties of complex solids.