PhD Courses in Denmark

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

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
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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