Electronic Structure Methods and Total Energies

Abstract

In this chapter, we will discuss electronic structure methods for the determination of total energies of surface systems. The evaluation of total energies is a prerequisite for the theoretical treatment of many properties and processes at surfaces. There are two main techniques, wave-function and electron-density based methods that originate from quantum chemistry and solid-state physics, respectively. Both types of methods will be introduced and discussed in some detail. Special attention will be paid to the discussion of electronic exchange and correlation effects.

Electronic structure calculations for surface science problems are dominated by density functional theory (DFT) methods. Therefore we will have a closer look at some specific implementations of electronic structure algorithms based on DFT. This chapter will be concluded by an introduction to the tight-binding method which is well-suited for a qualitative discussion of band structure effects.