Finite-Temperature $\text{ab initio}$ Structural Optimization of the Bilayer Nickelate Superconductor La${}_3$Ni${}_2$O${}_7$

Ryoma Asai, Ryotaro Arita, Takumi Chida +3

We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theo…