Plane-Wave DFT Study Group

• 1-21-99, Using the SGI workstations, MSI license info, bulk calc in CASTEP.
• No meeting Thursday Jan 28th.
• 2-4-99, Pseudopotentials, choice of supercell, building a slab model of a surface.
• 2-11-99, Structure of Solids, k point sampling, band structure calculations.
• No meeting Thursday Feb 18th.
• 2-25-99, Setting up a VASP job from CASTEP input files.
• No meeting Thursday March 4th.
• No more meetings for now; contact Jan (steckel+@pitt.edu) or Ken (jordan@a.psc.edu) with questions.

• 1. T. Ziegler, Chem. Rev. 91, 651 (1991).
  A general article on dft on finite systems
• 2. M. Payne et al., Rev. Mod. Phys. 64, 1045 (1992).
  Focuses on plane-wave dft
• 3. D.K. Remler, Mol. Phys. 70, 921 (1990)
  A readable paper on CP DFT
• 4. F. Jensen, "Intro. to Comp. Chem." Wiley.
  There is a brief discussion to tie-dependent methods toward the end of the book.
• www.chem.phy.cam.ac.uk/~pdh1001
• www.fysik.dtu.dk/~ohnielse/dacapo/dacapo.html
• scipio.phy.ohiou.edu/~drabold/nato/node9.html
• www.tcm.phy.cam.ac.uk/~ajw29/thesis/node10.html
• tph.tuwien.ac.at/~vasp/guide/vasp.html
• Prediction of Materials Properties, Erich Wimmer, "Science at MSI"