Convergent Orthogonality Preserving Approximations of the Kohn-Sham Orbitals

Explore a 30-minute conference talk by Xiaoying Dai of the Chinese Academy of Sciences on convergent orthogonality preserving approximations of Kohn-Sham orbitals. Delve into an extended gradient flow-based Kohn-Sham DFT model that preserves orthogonality and evolves to the ground state. Discover a class of iteration schemes for the discretized Kohn-Sham model that automatically maintain orbital orthogonality, eliminating the need for additional orthogonalization operations. Examine the convergence proofs and local convergence rates under reasonable assumptions. Gain insights into this collaborative work with Qiao Wang, Liwei Zhang, and Aihui Zhou, presented at IPAM's Large-Scale Certified Numerical Methods in Quantum Mechanics Workshop on May 5, 2022.

Xiaoying Dai - Convergent orthogonality preserving appoximations of the Kohn-Sham orbitals