Algorithms Forum (3) on Finite Element Methods for DFT  

Date&Time:January 6, 2016 (Wednesday), 2:00-4:00 p.m.

Location: A303 Meeting Room, 3rd Floor, CSRC Building

Forum encourages technical discussion of algorithms and free exchange and all are welcome!

[1] Adaptive FEM Simulations for DFT/TDDFT
Speaker : Prof. Guanghua Hu, University of Macau

Abstract: In this talk, a numerical frame of using adaptive finite element methods to solve the Kohn-Sham and time dependent Kohn-Sham models will be briefly introduced. Our library AFEABIC (Adaptive Finite Element package for AB-Initio Calculations) will also be introduced, as well as some numerical examples.

[2] A Parallel Orbital-Updating Approach for Electronic Structure Calculations

Speaker: Prof. Xiaoying Dai, CAS

Abstract:  In this talk, we will propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding for the single-particle equations of independent particles that move in an effective potential. With this new approach, the solution of the single-particle equation is reduced to some solutions of  independent linear algebraic systems and a small scale algebraic problem.  It is demonstrated by our numerical experiments that this new approach is quite efficient for electronic structure calculations for a class of molecular systems.

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