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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…
math.NA2015★ 3 cited
A Parallel Orbital-updating Based Optimization Method for Electronic Structure Calculations
Xiaoying Dai, Zhuang Liu, Xin Zhang +1
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experi…