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
20 Jan 2026
Seminar, Lecture, Talk
IAS / School of Science Joint Lecture - A Journey to Defect Science and Engineering
Abstract A defect in a material is one of the most important concerns when it comes to modifying and tuning the properties and phenomena of materials. The speaker will review his study of defec...
6 Jan 2026
Seminar, Lecture, Talk
IAS / School of Science Joint Lecture - Innovations in Organo Rare-Earth and Titanium Chemistry: From Self-Healing Polymers to N2 Activation
Abstract In this lecture, the speaker will introduce their recent studies on the development of innovative organometallic complexes and catalysts aimed at realizing unprecedented chemical trans...