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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
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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
