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Topic Title: Webcast: Integrated Forward Simulation and Inverse Design of Materials
Topic Summary: Z.-K. Liu, Penn State. Webcast available from TMS Document Center
Created On: 7/18/2007 4:47 PM
2/2/2007 11:34 AM


Cathy Rohrer

Posts: 584
Joined: 2/6/2007

The electronic structure calculations were performed by the APW method including scalar-relativistic corrections within the local density approximation. The database includes most elements, as well as hybrides, carbides, nitrides, and oxides, all having the NaCl structure.

CITATION: Electronic Structure Calculations Database, CCMS Databases, Center for Computational Materials Science, Materials Science and Technology Division, NRL. October 5, 1999.

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