Single-Course English 5 ECTS

Quantum mechanical modelling of nanoelectronics

Overall Course Objectives

Today it is possible to design new materials and nanostructures with special properties by performing computer simulations. Such simulations are based on quantum mechanical models of the systems. The goal of this course is to give you a knowledge of the basic quantum mechanical models and their use, focusing on electronic transport in nanostructures.

Learning Objectives

  • 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
  • Describe quantum transport in terms of the Landauer-Buttiker formula and the Green’s function
  • 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.

Course Content

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 Mathematica or similar high-level programming language.

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 Mathematica (no prior knowledge is necessary). 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.

Recommended prerequisites

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.

Teaching Method

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



The course is offered both in Danish and English

See course in the course database.





3 weeks




DTU Lyngby Campus

Course code 10325
Course type Candidate
Semester start Week 1
Semester end Week 35
Days Mon-fri 8:00-17:00

7.500,00 DKK