低缩放的算法为GW和受约束的随机相近似使用对称性调整的插曲可分离密度合适

Chia-Nan Yeh1, Miguel A Morales1

  • 1Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, United States.

概括

我们为GW开发了高效的算法,并使用对称性调整的互极分离密度拟合使用受约束的随机相近似计算. 这些方法提供与系统大小的立方缩放和与k点的线性缩放,用于大规模材料模拟.

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