A Parallel Orbital-Updating Approachfor Electronic Structure Calculations
主 题: A Parallel Orbital-Updating Approachfor Electronic Structure Calculations
报告人: 戴小英副研究员 (中国科公司数学与系统科学研究院)
时 间: 2014-06-23 10:00-11:00
地 点: 理科一号楼1365室（主持人：邵嗣烘）
In this presentation, we will talk about an orbital-based parallelization approach for ectronic 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 Xingao Gong, Aihui Zhou, and Jinwei Zhu.
