First-Principles Calculations of Physical Properties of Planetary Ices

摘要

We review specific aspects from computational condensed-matter physics with particular interest to the study of physical properties of the planetary ices. We describe the most widespread technique in use today, the density-functional theory and its derivative, the density-functional perturbation theory. We show the basic theoretical formalism and then discuss and exemplify the most important physical properties that can be computed today and that are relevant for the community of planetary ices.