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physics.comp-ph2024★ 1 cited
Projected gradient descent algorithm for crystal structure relaxation under a fixed unit cell volume
Yukuan Hu, Junlei Yin, Xingyu Gao +2
This paper is concerned with crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and form…
physics.comp-ph2022★ 5 cited
A force-based gradient descent method for atomic structure relaxation
Yukuan Hu, Xingyu Gao, Yafan Zhao +2
Force-based algorithms for atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along s…