About Xiuping Wang Xiuping Wang Ph.D. Student, Applied Mathematics and Computational Science Events Presented Events Nov 17 - Nov 23, 2024 Efficient and Structure-Preserving Numerical Schemes for Kohn-Sham Gradient Flow Models Xiuping Wang, Ph.D. Student, Applied Mathematics and Computational Science Nov 20, 09:00 - 10:00 B4, L5, R5220 This dissertation presents efficient and structure-preserving numerical schemes for calculating the electronic structure via the Kohn-Sham density functional theory (DFT) and gradient flow models. The efficiency relies on the numerical scheme’s unconditional energy stability, orbital-wise splitting design, and linearity. The structure-preserving property refers to both energy stability and orthonormality-preserving. The corresponding theoretical analysis is rigorously conducted and presented. Various numerical examples are performed to show the schemes’ effectiveness and robustness.
Efficient and Structure-Preserving Numerical Schemes for Kohn-Sham Gradient Flow Models Xiuping Wang, Ph.D. Student, Applied Mathematics and Computational Science Nov 20, 09:00 - 10:00 B4, L5, R5220 This dissertation presents efficient and structure-preserving numerical schemes for calculating the electronic structure via the Kohn-Sham density functional theory (DFT) and gradient flow models. The efficiency relies on the numerical scheme’s unconditional energy stability, orbital-wise splitting design, and linearity. The structure-preserving property refers to both energy stability and orthonormality-preserving. The corresponding theoretical analysis is rigorously conducted and presented. Various numerical examples are performed to show the schemes’ effectiveness and robustness.
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