Mathematical and Computational Methods in Quantum Chemistry

A Parallel Orbital-updating Approach for Electronic Structure Calculations

Aihui Zhou

Chinese Academy of Sciences

In this presentation, we will introduce a parallel orbital-updating 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 approach, the solution of the single-particle equation is reduced to some solutions of independent linear algebraic systems and a small scale algebraic problem, for instance. This approach can be applied to not only Galerkin discretizations but also Ritz discretizations. It is demonstrated by our numerical experiments that this approach is supercomputer-firendly and efficient for electronic structure calculations for a class of molecular systems. This presentation is based on some joint work with Xiaoying Dai, Xingao Gong, Zhuang Liu, Xin Zhang, and Jinwei Zhu.