Lecture "Solid State Theory II" (515.474)

Band Structure Methods
SS 2014

Ass. Prof. Dr. Lilia Boeri

Wednesdays, 11:00 - 12:30 AM Room: HS P3 (PH02112) Start: 12/3/2014

This course offers an introduction to Density Functional Theory and its applications. The theoretical introduction to the problems and methods will be followed by a practical part based on an open-source plane-wave pseudopotential code (quantum espresso). In these hands-on examples you will learn how to compute the electronic and vibrational properties of bulk semiconductors, and to construct effective Hamiltonians using Wannier functions. The basic requirement for the course is a good knowledge of theoretical solid state physics and a basic knowledge of computational physics. This year I will cover the following topics:

• Introduction to Density Functional Theory: Hohenberg-Kohn Theorem and Kohn and Sham equations.
• Solving Kohn and Sham Equations: full- and pseudo-potential methods.
• First theory/practical example: how to setup a DFT calculation. Practical problems: k-space integration, basis function convergence. Equation of state and electronic structure of bulk silicon.
• Density Functional Perturbation Theory (Linear Response): Main Concepts and applications to lattice dynamics (phonons).
• Density Functional Perturbation Theory in practice: Calculating the phonons of bulk silicon, lattice specific heat.
• Wannier Functions and Tight Binding from first-principles.
• Wannier Functions for Silicon: sp3 basis and Bond Orbital model.

You can download slides of the lecture presentations and additional material here.

RULES FOR THE PROJECT REPORT/PRESENTATION here.
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