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physics.comp-ph2023
An extended plane wave framework for the electronic structure calculations of twisted bilayer material systems
Xiaoying Dai, Aihui Zhou, Yuzhi Zhou
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on t…
physics.comp-ph2017★ 7 cited
A parallel orbital-updating based plane-wave basis method for electronic structure calculations
Yan Pan, Xiaoying Dai, Stefano de Gironcoli +3
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic stru…