260028 VO Computational quantum mechanics (2014S)

This course focuses on the atomistic modeling of properties through the numerical solution of the many-electron Schrödinger equation. The students will be introduced to computational methods used in electronic structure calculations to reduce the complexity of the Schrödinger equation at various levels of sophistication. Specific topics include: numerical solution of the Schrödinger equation, variational method, the many-body problem, Hartree-Fock (HF) and density functional theories (DFT), band structure methods (tight binding, pseudopotentials, full potential). The applicability of the various computational tools to diverse problems will be discussed (also through computational experiments involving the implementation of model HF and DFT programs). This course requires some basic knowledge of quantum mechanics, solid states physics and computer programming.