Prof. Xiao-Ying Dai (戴小英 副研究员) Academy of Mathematics and Systems Science      Chinese Academy of Sciences (CAS)  Email: daixy@lsec.cc.ac.cn

 

Abstract: In this presentation, we will talk about an orbital-based parallelization approach for electronic structure calculations. This approach is based on finite element discretizations and iterative techniques, and permits us to carry out electronic structure calculations in an orbital separation fashion and compute eigenvalues of a class of eigenvalue problems in principle individually. It is shown by our numerical experiments that this new approach is quite efficient for all-electron calculations for a class of molecular systems. This presentation is based on some joint works with Xin-Gao Gong, Ai-Hui Zhou, and Jin-Wei Zhu. 

 

报告人简介: 戴小英，2003年本科毕业于湘潭大学数学系，2008年于中科院数学与系统科学研究院获得博士学位。2008年至2012年在中科院数学与系统科学研究院担任助理研究员。期间曾在法国Jaques Louis Lions实验室作为博士后进行科研工作。现为中科院数学与系统科学研究院副研究员，并于2014入选中国科学院数学与系统科学研究院“陈景润未来之星”。主要从事基于密度泛函理论的第一原理电子结构实空间计算以及时间方向并行算法研究。  

 

Date&Time: June 18, 2014 (Wednesday), 10:30 - 11:30 a.m.
Location: 606 Conference Room