Density-Functional Practice

Tuesday, July 31, 2007 - 9:30am - 10:45am
EE/CS 3-180
Nicola Marzari (Massachusetts Institute of Technology)
Electronic-structure modeling based on density-functional theory has
become a popular, successful, and reasonably accurate technnique to
characterize and predict material properties. The successful
outcome of a calculations is nevertheless linked to a comprehensive
understanding of the underlying structure of a modern
electronic-structure code, and on the most important parameters that
insure accuracy of the calculation, without sacrificing speed.
We'll overview the basics of the total-energy planewave pseudopotential
method, including issues related to basis set completeness, Brillouin
zone sampling, long-range electrostatic interactions,
exchange-correlation functionals, and minimization techniques.