Density functional theory is one of the most successful approximate models in electronic structure calculations. In this talk, our recent works in developing numerical methods for Kohn-Sham density functional theory will be introduced. The framework of the numerical methods is built based on finite element methods. Towards the efficiency, mesh adaptivity, acceleration of self-consistent field iteration, fast solver for Hartree potential, as well as efficient LOBPCG eigensolver will be introduced in detail. In addition, the effort for the orthogonalization-free method will also be described. Numerical results will be demonstrated to show the effectiveness of our method.

7月6日
10:00am - 11:00am
地点
Room 4502 (Lifts 25/26)
讲者/表演者
Prof. Guanghui HU
University of Macau
主办单位
Department of Mathematics
联系方法
付款详情
对象
Alumni, Faculty and staff, PG students, UG students
语言
英语
其他活动
7月14日
研讨会, 演讲, 讲座
IAS / School of Science Joint Lecture - Boron Clusters
Abstract The study of carbon clusters led to the discoveries of fullerenes, carbon nanotubes, and graphene. Are there other elements that can form similar nanostructures? To answer this questio...
5月15日
研讨会, 演讲, 讲座
IAS / School of Science Joint Lecture - Laser Spectroscopy of Computable Atoms and Molecules with Unprecedented Accuracy
Abstract Precision spectroscopy of the hydrogen atom, a fundamental two-body system, has been instrumental in shaping quantum mechanics. Today, advances in theory and experiment allow us to ext...