Ab Initio Lattice Dynamics Calculations Research Articles

Ab initio phonon quantities of simple metals from Hartree-Fock cluster techniques.

It is shown that traditional Hartree-Fock total-energy cluster calculations applied near or outside of what is believed to be the limit of their applicability can provide unexpectedly good agreement with some measured phonon quantities. A conceptually and computationally simple framework is presented for ab initio lattice-dynamical calculations of simple metals. Representative results for Li, Be, and Na demonstrate the applicability and the limitations of the present scheme.