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CAMD Summer School on Electronic Structure Theory and Materials Design


Technical University of Denmark


General course objectives:
The school will teach the students electronic structure methods which can be applied in materials design.

Learning objectives:
A student who has met the objectives of the course will be able to:
  • Describe the fundamental elements of density functional theory (DFT) with electronic structure theory.
  • Describe the fundamental elements in the projector augmented wave method within DFT
  • Describe beyond-DFT methods for calculations of total energies and excited states of electronic systems
  • Use the Atomic Simulation Environment (ASE) for modeling of atomic and electronic systems
  • Perform simple calculations of total energies and forces for atomic systems using the DFT-code GPAW
  • Give examples of materials design based on DFT, including development of energy materials
  • Use and contribute to computational materials databases
  • -

Contents:
Subjects covered in lectures will relate to: The fundamentals of Density Functional Theory Strategies for solving the Kohn-Sham equations Projector Augmented Wave Implementation Exchange-correlation functionals Error estimation in Density Functional Theory Time-dependent DFT Many-body approaches to the electronic structure problem MagnetismThermodynamic properties and kinetics from DFT Energy Materials Chemistry at surfaces/Heterogeneous Catalysis Electrochemistry Materials Informatics

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Course organizer
Thomas , Karsten Wedel
Place/Venue
Anker Engelunds Vej 1
City
2800 Kgs. Lyngby
Country
Denmark
Workload
2.5
Link
http://kurser.dtu.dk/course/10540