260065 VO Computational Quantum Mechanics (2011S)

This course focuses on the atomistic modeling of materials-specific properties through the 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, linear algebra and matrix diagonalization, the many-body problem, tight-binding approximation, Hartree-Fock (HF) and density functional theories (DFT), post- HF and DFT methods. The applicability of the computational tools to diverse materials problems will be discussed (also through computational experiments). This course requires some prior experience in quantum mechanics and solid states physics.