Quantum mechanical modelling of nanoelectronics

• Outline basic ballistic quantum transport
• Outline and apply the Landauer-Buttiker formulation of quantum transport (1D)
• Use single-particle Green’s function in time and energy domains
• Explain electronic structure of molecules using LCAO theory (linear combination of atomic orbitals)
• Apply numerical matrix algebra to calculate transport
• Explain and do simple calculations of resonant tunneling
• Develop computer program for calculation of quantum transport for an atomistic description of a nanosystem, f.ex. based on graphene or other 2D materials.
• Use of python for numerical calculations and graph plotting.

This is an application oriented course on electron structure theory of molecules and solid-state materials, and especially (electron or phonon) transport theory for nanosystems.
You will write and use your own computer code written in Python.

You will be introduced to the theoretical methods enabling you to calculate electronic transport using Green’s functions in the first half part of the course. This is done by solving problems and using Python. In the second half of the course you will apply the methods on a concrete problem in a project. The results and their presentation are part of the course evaluation.

The topics are chosen so as to match active research at DTU Physics. These will therefore change from year to year. Typical topics include: Electronic structure and transport in graphene nanostuctures or other 2D materials, molecular contacts, or 1D nanotubes.

10102/10104/26261, or equivalent courses. Especially, knowledge of basic quantum mechanics (Schrödinger equation, wavefunctions) and linear algebra.
Basic solid-state physics (not a strict requirement).
Some experience with numerical methods, e.g. Python/numpy, Matlab, Mathematica, Maple, etc.

Group work by using computers in 3 weeks, 8 hours per day.

The course is offered both in Danish and English