**************** The 17th., Lab Seminar *****************

Date: Thu, December 9, 2004  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Yusuke Ohta

Title: Methodology of the Electronic Structure Calculations for Solids

Mahalaxmi Aburi and Paul E. Smith
J. Phys. Chem. B 2004, 108, 7382-7388.

Abstract: 
 Most of the electronic structure calculations for solids are based on DFT
(density functional theory) by Hohenberg, Kohn and Sham, and are generalized
for the atoms and the molecules. In particular, LDA (local density
approximation) is the grater part of DFT electronic structure calculations
for solids, and is also applied for the atoms and the molecules.
In this seminar, I will mainly introduce the journal "Generalized Gradient
Approximation Made Simple" (J. P. Perdew, K. Burke and M. Ernzerhof, Phys.
Rev. Lett. 77 (1996) 3865). In this journal, the authors applied the
electronic structure calculations for solids.

******************************************************