Orthonormality-preserving

An Unconditionally Energy-stable and Orthonormality-preserving Iterative Scheme for the Kohn-Sham Gradient Flow Based Model

Xiuping Wang, AMCS, CEMSE, KAUST

Dec 27, 10:00 - 11:00

B1 L0 R0118

Kohn-Sham gradient flow Orthonormality-preserving

Abstract We propose an unconditionally energy-stable, orthonormality-preserving, component-wise splitting iterative scheme for the Kohn-Sham gradient flow based model in the electronic structure calculation. We first study the scheme discretized in time but still continuous in space. The component-wise splitting iterative scheme changes one wave function at a time, similar to the Gauss-Seidel iteration for solving a linear equation system. At the time step n, the orthogonality of the wave function being updated to other wave functions is preserved by projecting the gradient of the Kohn-Sham