An Introduction to Density Functional Theory for Experimentalists

Cornell University
July 24, 2016 – July 29, 2016

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Feliciano Giustino

Professor of Materials
University of Oxford

Monday, July 25, 2016
1.1  Examples of DFT Calculations
1.2  Schrodinger equation and mean-field approximation
1.3  Basic Linux commands

Tuesday, July 26, 2016
2.1  Conceptual foundations of DFT
2.2  Equilibrium structures of materials
2.3  How to find the equilibrium structure of silicon

Wednesday, July 27, 2016
3.1  Elastic properties of materials
3.2  Vibrational properties and phonons
3.3  How to calculate the elastic constants and the phonon dispersion relations of silicon

Thursday, July 28, 2016
4.1  Meaning of band structures
4.2  Optical absorption spectra
4.3  How to calculate the band structure of silicon

Friday, July 29, 2016
5.1  Vibrational spectroscopy and low-frequency dielectric constant
5.2  Limitations of DFT and post-DFT methods
5.3  How to calculate the IR spectrum and the low-frequency dielectric constant of SiO2

HANDOUTS

• Lecture
• Tutorial