Computational Condensed Matter Physics: Progress and Prospects

Abstract

Computational condensed matter physics is nowadays a highly developed field of research, in terms of basic theory, algorithms and applications. Providing a comprehensive account of this subject is hence far beyond the scope of any review article. Therefore, I will introduce this subject through a set of examples taken from my recent research work, which touch upon some important developments in this field. These developments are the exact exchange formalism within Kohn-Sham density functional theory, combined exact exchange and many-body quasiparticle approach (for highly accurate band structure calculations), and maximally localized Wannier functions. The theoretical backgroundof the above approaches in addition to the density functional perturbation theory (used to calculate the phonon spectra and other related physical properties of solids) will be briefly described, and representative results are shown to demonstrate the accuracy and predictive power of these theoretical approaches.

Keywords: Density functional theory; Density functional perturbation theory; Quasiparticle GW calculations; Exact-exchange; Electronic structure; Phonon spectra; Thermal properties; Wannier functions; Bond ionicity.

PACS:71.15.Mb, 71.10.-w, 63.20.kd, 65.40.-b