Prof. Li-Xin He   Department of Optics and Optical Engineering   University of Science and Technology of China

Abstract: I will introduce a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the spillage of the wave functions between the atomic orbital calculations and the converged plane wave calculations for dimmer systems. The quality of the bases can be systematically improved by increasing the size of the bases within the same framework. The scheme is easy to implement and very flexible. We have done extensive tests of this scheme for wide variety of systems. The results show that the obtained atomic basis sets are very satisfactory for both accuracy and transferability. I will further introduce our recently developed first-principles LCAO code - MESIA.

Research Interest: Computational condensed mater physics, including 1) develop the first-principles methods and apply them to study real materials; 2) study the electronic and optical properties of semiconductor quantum dots and their applications in quantum information and quantum computing

Date&Time: September 18, 2012 (Tuesday), 10:00 – 11:00a.m.
Location: 606 Conference Room