The 40th Anniversary of Shenzhen University and the 40th Anniversary of Mathematics Department

Liyuan scholar Colloquiumfifty-six

Lecture Title:Parallel orbital update methods for electronic structure calculations

Speaker：Zhou Aihui Researcher (Chinese Academy of Sciences)

Lecture Time: December 9, 2023 (Saturday) 10:00-11:00

Lecture location:Classroom No. 1, 1/F, Hui Xing Building, Yuehai Campus, Shenzhen University, China

Overview：We will present a parallel algorithm based on orbital iterations for electronic structure calculations, including the calculation of energy minima with the corresponding eigenvalue problems, and demonstrate the effectiveness of the algorithm and its adaptation to supercomputer potential through typical electronic structure calculations. The algorithm is based on our understanding of single-particle models describing motion in an effective potential field. Using this algorithm, the solution of the single-particle model can be transformed into a number of independent iterations of a linear algebraic system (or corresponding miniaturization problem) and a small-scale algebraic eigenvalue (or orthogonal constraint) problem.

Speaker Introduction：Aihui Zhou is a researcher at the Institute of Mathematics and System Sciences, Chinese Academy of Sciences. He is also the vice president of Chinese Mathematical Society, vice president of Chinese Society of Industrial and Applied Mathematics, and editor-in-chief of Computational Mathematics. He is serving or has served as an editorial board member of other international and national journals such as SIAM Journal on Scientific Computing and SIAM Journal on Numerical Analysis. He is mainly engaged in research on numerical mathematics and scientific computing, ergodic theory and dynamical systems, including mathematical understanding and numerical approximation of electronic structure models, numerical methods for high dimensional and stochastic problems, and statistical properties of deterministic systems. He was awarded the National Outstanding Youth Science Foundation of China, and was elected as the first Fellow of the Chinese Society for Industrial and Applied Mathematics in 2020.

Teachers and students are welcome to participate!

Invited by: School of Mathematical Sciences

School of Mathematical Sciences

December 06, 2023