3 citations · 6 across the 3 of their papers we have counts for
5 papers
Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems
Xiaoying Dai, Stefano de Gironcoli, Bin Yang +1
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a gene…
Pactical Newton Methods for Electronic Structure Calculations
Xiaoying Dai, Liwei Zhang, Aihui Zhou
In this paper, we propose and analyze some practical Newton methods for electronic structure calculations. We show the convergence and the local quadratic convergence rate for the…
Gradient Flow Based Discretized Kohn-Sham Density Functional Theory
Xiaoying Dai, Qiao Wang, Aihui Zhou
In this paper, we propose and analyze a gradient flow based Kohn-Sham density functional theory. First, we prove that the critical point of the gradient flow based model can be a l…
Two-Grid based Adaptive Proper Orthogonal Decomposition Algorithm for Time Dependent Partial Differential Equations
Xiaoying Dai, Xiong Kuang, Jack Xin +1
In this article, we propose a two-grid based adaptive proper orthogonal decomposition (POD) method to solve the time dependent partial differential equations. Based on the error ob…
Adaptive Step Size Strategy for Orthogonality Constrained Line Search Methods
Xiaoying Dai, Liwei Zhang, Aihui Zhou
In this paper, we propose an adaptive step size strategy for a class of line search methods for orthogonality constrained minimization problems, which avoids the classic backtracki…