报告题目：Real-space Density Functional Theory at Large Length and Time Scales

讲座嘉宾：Qimen Xu, National Supercomputing Center in Shenzhen, associate researcher

报告时间：2024年6月29日 10：00

报告地点：吉林大学中心校区唐敖庆楼B521报告厅

报告简介

　　Over the past few decades, quantum mechanical calculations based on Kohn-Sham density functional theory (DFT) have become a cornerstone of materials research by virtue of the predictive power and fundamental insights they provide. However, while less expensive than wavefunction based methods, the solution of the Kohn-Sham equations remains a formidable task. For the first part of this talk, we present an open-source software package for the accurate, efficient, and scalable solution of the Kohn-Sham equations using real-space methods, referred to as SPARC. The package is straightforward to install/use and highly competitive with state-of-the-art planewave codes, demonstrating comparable performance on a small number of processors and order-of-magnitude advantages as the number of processors increases. For the second part, we introduce a discrete discontinuous basis projection (DDBP) method to accelerate real-space electronic structure methods several fold, without loss of accuracy, by systematically reducing the dimension of the discrete eigenproblem that must be solved, via projection in a highly efficient discontinuous basis. In calculations of quasi-1D, quasi-2D, and bulk metallic systems, we find that accurate energies and forces are obtained with 8–25 projection basis functions per atom, reducing the dimension of full-matrix eigenproblems by 1–3 orders of magnitude.

嘉宾简介

　　Dr. Qimen Xu is an associate researcher at National Supercomputing Center in Shenzhen. He earned his Ph.D. degree from Georgia Tech in 2022, his MS degree from Georgia Tech in 2021, and his B.S. degree from Beihang University in 2015. Prior to his current role, he worked as a postdoctoral researcher at Georgia Tech under the supervision of Prof. Phanish Suryanarayana. Dr. Xu’s research interests focus on the development and application of large-scale real-space density functional theory.

主办单位：

吉林大学物理学院

物质模拟方法与软件教育部重点实验室