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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.NA2016★ 3 cited
A conjugate gradient method for electronic structure calculations
Xiaoying Dai, Zhuang Liu, Liwei Zhang +1
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality ap…