报告人：任新国研究员（中国科学技术大学量子信息重点实验室）

时间：11月12日（周二） 12:20-13:30 

地点：工学院1号楼210会议室

主持人：陈默涵研究员  北京大学应用物理与技术研究中心
  
报告简介：     

       Electronic structure theory is the base for the first principles description of materials. Developing novel concepts, efficient algorithms and computer codes is the key for tackling complex materials of physical interest with predictive accuracy. Compared to plane wave basis, numerical atomic orbitals (NAO) basis facilitates low-scaling implementations of electronic structure methods, hence enabling calculations with reduced computational cost. In this talk, I will discuss some of our recent efforts on methodology, algorithm, and computer code developments based on NAO basis sets. These developments are carried out either within our in-house pseudopotential-based ABACUS code [1], or within the all-electron FHI-aims code [2] via international collaborations.

      [1] https://abacus.ustc.edu.cn

      [2] https:/aimsclub.fhi-berlin.mpg.de

报告人介绍：
任新国，中国科学技术大学量子信息实验室特任研究员，博士生导师