260028 VO Electronic Structure of Materials (2017S)

Computational quantum-mechanical modeling of materials. The lecture will give students the theoretical background and the practical experience to model, understand, and predict the properties of materials.

This course focuses on the atomistic modeling of material properties through
the numerical solution of the many-electron Schrödinger equation and
provides an overview of electronic structure theory as applied to materials.
Specific topics include: Variational method and the many body problem;
Atoms; Wave function methods (Hartree-Fock and beyond); Density-functional theory; Band structure of crystal (Tight-binding method, full potential methods,
pseudopotentials); magnetism (Heisenberg Hamiltonian); selected examples of
properties of materials predicted from electronic structure schemes.
The applicability of the various computational tools to diverse problems will
be discussed (also through computational experiments involving the implementation and execution of model programs). This course requires some basic knowledge of
quantum mechanics and solid states physics.

This course requires some basic knowledge of quantum mechanics and solid states physics.