Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only.

Topic Title: DFT Exercises
Topic Summary: G. Csanyi and C. Pickard, CASTEP. Example problems exploring density functional calculations with solutions available
Created On: 7/1/2008 10:18 PM
7/1/2008 10:18 PM


Cathy Rohrer

Posts: 584
Joined: 2/6/2007

This site includes 14 example problems for a user to explore with any density functional theory package. The goal is to give the user practice in setting up DFT calculations for varied purposes and to highlight different capabilities of DFT calculations. Examples include:
hydrogen atom
hydrogen molecule
chlorine
gold atom
oxygen
water
hydrogen bond
benzene
silicon
sodium
graphite
comparison of covalent, ionic, and metallic bonding
Van Hove singularities
surface reconstruction on silicon

Citation: G. Csanyi and C.J. Pickard, "DFT Exercises," CASTEP.

Access Examples
       
FORUMS > CMSE: COURSES

THE MINERALS, METALS & MATERIALS SOCIETY
5500 Corporate Drive Suite 750, Pittsburgh, PA 15237 USA (directions)
www.tms.org 		Telephone 800-759-4867 (U.S. and Canada)
724-776-9000 (elsewhere)
Fax 724-776-3770 ·Email webmaster@tms.org