Wen-Hui MI
State Key Lab of Superhard Materials Jilin University
Abstract: As we all known that Konh-Sham density functional theory (KS-DFT) as the basic theory in electronic structure and total-energy calculation have grown into a powerful theoretical tool to gain a quantitative understanding of the physics and chemistry of complex molecular , liquid , and solid state systems. But KS-DFT method is not able to simulate systems containing more than 1000 atoms due to the calculation scaling O (N3).
Now we will introduction the new OF-DFT method , which will solve the KS-DFT problem. However, this method also faced two difficulties :
1.   Kinetic-energy functionals
2.   Local pseudo-potentials    
I will show the main methods to solve these problems , our works , and our future work – to development  OF-DFTprogram.
Location: 606 Conference Room
Date and time: Jan 16, 2012   14:30