Introduction to Density Functional Theory [Part Three] The Nuts and Bolts of DFT

An introductory course to performing DFT Calculations. This video should provide you some background on how DFT calculations are performed by your computer. References: Scholl, D. S.; Steckel, J. A. Density Functional Theory: A practical Introduction; John Wiley & Sons, Inc., 2009; pp 35-41, 50-61, 63-65. Tetrahedral method for Brilluoin-zone integrations: Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Improved tetrahedron method for Brillouin-zone integrations. Phys. Rev. B 1994, 49, 16223-16234. Projector augmented wave method: Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 1994, 50, 17953-17979. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758-1775. Vienna Ab Initio Simulation Package: https://www.vasp.at/wiki/index.php/Th... SciNet Job Submission: https://docs.scinet.utoronto.ca/index...

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