Virtual Talk: Convergent orthogonality preserving appoximations of the Kohn-Sham orbitals

Xiaoying Dai
Chinese Academy of Sciences

To obtain convergent numerical approximations without orthogonalization operations is of great importance in electronic structure calculations. In this talk, we will introduce an extended gradient flow based Kohn-Sham DFT model, for which we prove the flow is orthogonality preserving and evolves to the ground state. With the help of the gradient
flow based Kohn-Sham DFT model, we propose and analyze a class of iteration schemes for the discretized Kohn-Sham model, which preserves the orthogonality of the Kohn-Sham orbitals automatically. With our schemes, the iterative approximations are guaranteed to converge to the Kohn-Sham orbitals without any orthogonalization operations when the initial orbitals are orthogonal. We prove the convergence and get the local convergence rate of the numerical approximations under some reasonable assumptions. This is a joint work with Qiao Wang, Liwei Zhang and Aihui Zhou.

Presentation (PDF File)

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