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
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