Theoretical Treatments of CPs

Abstract

Some familiarity with the very basics of quantum chemistry is assumed on the part of the reader: The Schrödinger equation, various Hamiltonians, the significance of ab initio vs. semi-empirical methods and 1-electron methods, and common parametrizations such as modified neglect of differential overlap (MNDO). These are found today in bachelor’s level courses in nearly all the physical sciences, and can be gleaned from any introductory quantum chemistry book. The terminology we will use is that of quantum chemistry rather than quantum physics. We attempt as far as possible to stay away from multitudinous equations, which can be cumbersome for the lay reader from another field, and difficult-to-understand representations, such as band structures illustrated in terms of wavevectors. We instead focus on a comparison of results of various methods in terms of which is most useful in interpreting experimental data and predicting CP properties. Equations and band structures are however cited in appendices at the end of the chapter for reference.