Density Functional Theory and Practice

Catalog description

This course gives students an overview of the theory and practice of calculations performed with Density Functional Theory (DFT). DFT is a powerful tool to calculate the structural and electronic properties of collections of atoms. The course emphasizes the practical aspects of the calculations and the theory will be only described as necessary to understand and perform correct calculations. The target audience of the course is students of Physics, Chemistry, Materials Science, Chemical or Mechanical Engineering, and other science/engineering disciplines that need to learn to perform calculations based on DFT with a minimum of exposure to the theoretical details underlying this technique.