Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen
Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen
We have constructed maximally localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from local-density approximation and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with two paired protons, defining a ``Wannier molecule.'' The sum of the dipole moments of these ``molecules'' always …