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math.NA2021
Convergent and orthogonality preserving schemes for approximating the Kohn-Sham orbitals
Xiaoying Dai, Liwei Zhang, Aihui Zhou
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose…
math.NA2021
Convergence and Complexity of an Adaptive Planewave Method for Eigenvalue Computations
Xiaoying Dai, Yan Pan, Bin Yang +1
In this paper, we study the adaptive planewave discretization for a cluster of eigenvalues of second-order elliptic partial differential equations. We first design an a posteriori…