题 目：Large Scale Electronic Structure Calculations with Supercomputer

报告人：汪林望 教授

时 间：2013年12月30日（星期一）下午3:30

地 点：中心教学楼610

ABSTRACT 

Semiconductor materials can be synthesized as nanocrystals: quantum dots, quantum rods, nanowires, etc. When the size of these nanocrystals is in a few nanometers, their electronic structures will change due to quantum confinement effects. Besides, due to the confined space, the electron-hole and electron-electron interactions will also change. This can lead to larger exciton binding energy, enhanced Auger effect, or multi-exciton generation. The calculated band gaps, optical absorption spectrum, and multi-exciton effects and exciton binding energies can be compared with experiments. Besides, in a confined environment, the electron-phonon interaction is also different from the bulk counterpart, which will change the carrier dynamics, including hot carrier cooling and phonon assisted carrier transport. We have developed several methods to calculate the electronic structure of inorganic nanocrystals. For large system (e.g, >10,000 atoms) self consistent DFT calculations, we have a linear scaling three dimensional fragment (LS3DF) method. This is a divide-and-conquer DFT method for large systems. It can be used to relax the atoms, and calculate the dipole moments etc.

Curriculum Vitae：

Professor Lin-Wang Wang is a Senior Scientist of Lawrence Berkeley National Laboratory, Berkeley. He was graduated from Physics Department, Shanghai JiaoTong University. As a CUSPEA scholar he went to Cornell University in 1985, in which he got his M.A. and Ph.D. degrees. His research interests are large scale nanosystem electronic structure calculations. He has developed a dozen novel methods in electronic structure calculations, some of which are now widely used. These methods pioneered in O(N) method development and pushed the size limit of plane wave pseudo potential calculation for nanosystems from 100 atoms to 106 atoms. He has published 220 papers, which were cited about 10,000 times. The H-index is 52. 

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