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Atomic-scale modelling of energy materials
Physics and Energy
Organization logo: Technical University of Denmark

About this course

In this course, the student will get an introduction to Density Functional Theory (DFT) as one of the most used computational tools to study fundamental processes in materials for energy conversion and storage (batteries, nanocatalysts, fuel cells, photovoltaics, etc.). In the first half of the course, the students will learn the basics of the atomistic description of materials and electronic structure and the fundamentals of DFT. The second part is more practical. The students will first learn which properties can be calculated using DFT, how to bridge these quantities with the measured properties from experiments, and how to implement methodologies to automate and accelerate the design of novel materials. The course focuses on applying DFT through dedicated exercises, with limited technical details about the methodology used.

Expected learning outcomes

  • A student who has met the objectives of the course will be able to:

  • Describe the basics of computer simulations with a focus on Density Functional

  • Theory and the quantities that can be calculated Describe the physics behind key applications for energy materials

  • Interpret and adapt computer scripts for calculating physical properties of materials

  • Identify descriptors for an accelerated materials discovery approach

  • Create links between experimental results and simulations

  • Apply high-throughput techniques to a given data set to find novel materials

  • Perform atomic scale computer simulations of identified materials for energy applications

  • Identify problems and solutions related with computer simulations and materials discovery


Oral examination consisting of questions on the project report and course curriculum.

Course requirements

Basic concepts from physics and chemistry


The course is an e-learning course composed of lectures, exercises and a final project. Time for individual/group work is flexible.

More information
  • Local course code
  • Study load
    ECTS 5
  • Level
  • Contact hours per week
  • Instructors
    Ivano Eligio Castelli, Piotr de Silva
  • Mode of delivery
    Online - at a specific time
  • Course coordinator
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