First-principles calculations of the thermal expansion of metals

We present first-principles calculations of the thermal expansion of several simple metals (Al, Li, and Na) within the quasiharmonic approximation. Linear-response theory is used to determine the volume-dependent phonon frequencies within the density-functional framework. Our results indicate that the treatment of anharmonic effects at the quasiharmonic level provides a remarkably good description of the structural and elastic properties of these materials up to their melting points.