Density Functional Theory

Abstract

At first, the foundations for density‐functional theory are reviewed. Subsequently, special aspects related to applying the theory to the study of the properties of materials, in particular solid systems, are presented. Finally, some of the currently open issues are discussed.

Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations

“…In the cases eluding empirical rules, quantum chemistry comes into play to recognize the interdependences between crystal and electronic structures. To date, many different methods based on density functional theory, − i.e., the workhorse in solid-state quantum chemistry, have been developed to gain information about the electronic structures in solids. − …”