Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals
DOI10.4208/nmtma.OA-2022-0026MaRDI QIDQ5885720
Aihui Zhou, Xiaoying Dai, Li-wei Zhang
Publication date: 4 April 2023
Published in: Numerical Mathematics: Theory, Methods and Applications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2111.02779
convergencedensity functional theorytemporal discretizationgradient flow based modelorthogonality preserving scheme
Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Stability and convergence of numerical methods for initial value and initial-boundary value problems involving PDEs (65M12) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Computational methods for invariant manifolds of dynamical systems (37M21)
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