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.

6 Jul 2023
10:00am - 11:00am
Where
Room 4502 (Lifts 25/26)
Speakers/Performers
Prof. Guanghui HU
University of Macau
Organizer(S)
Department of Mathematics
Contact/Enquiries
Payment Details
Audience
Alumni, Faculty and staff, PG students, UG students
Language(s)
English
Other Events
16 Jun 2026
Seminar, Lecture, Talk
IAS / School of Science Joint Lecture - Shaping Tumor Cell Plasticity and Therapy Resistance in Glioblastoma
Abstract Tumor heterogeneity fueled by plasticity and genetic diversification of cancer cells is key to therapy failure of malignant glioma. The speaker's team implemented spatial and genetic p...
11 May 2026
Seminar, Lecture, Talk
IAS / School of Science Joint Lecture - Regioselective Pyridine C-H-Functionalization and Skeletal Editing
Abstract Pyridines belong to the most abundant heteroarenes in medicinal chemistry and in agrochemical industry. In the lecture, highly regioselective pyridine C-H functionalization through a d...