Electronic Structure Methods and Total Energies

Abstract

In this chapter we discuss electronic structure methods to determine the total energies of particular systems. The determination of the total energies is a prerequisite for a theoretical treatment of any property or process 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.