General Basis for Computations and Theoretical Models
This chapter describes theoretical concepts and tools used to calculate the electronic structure of materials. We first present ab initio methods which are able to describe the systems in their ground state, in particular those based on the density functional theory. Introducing the concept of quasi-particles, we show that excitations in the systems can be accurately described as excitations of single particles provided that electron—electron interactions are renormalized by the coupling to long-range electronic oscillations, i.e. to plasmons. We then review the main semi-empirical methods used to study the electronic structure of nanostructures.
KeywordsLocal Density Approximation General Basis Schrodinger Equation Slater Determinant Hartree Equation
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