Introduction to Density Functional Theory Part Two Setting up a VASP Calculation

An introductory course to performing DFT Calculations. This video should provide the necessary information to set up a VASP calculation to determine the lattice constant of an FCC crystal. References: Scholl, D. S.; Steckel, J. A. Density Functional Theory: A practical Introduction; John Wiley Sons, Inc. , 2009; pp 3541, 5061, 6365. MonkhorstPack k points method: Monkhorst, H. J.; Pack, J. D. Special points for Brillouinzone integrations. Phys. Rev. B 1976, 13, 51885192. Projector augmented wave method: Blöchl, P. E. Projector augmentedwave method. Phys. Rev. B 1994, 50, 1795317979. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmentedwave method. Phys. Rev. B 1999, 59, 17581775. Vienna Ab Initio Simulation Package: