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A Parallel Orbital-updating Based Optimization Method for Electronic Structure Calculations - MaRDI portal

A Parallel Orbital-updating Based Optimization Method for Electronic Structure Calculations

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Publication:6266749

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DOI10.1016/J.JCP.2021.110622zbMath1528.81003arXiv1510.07230MaRDI QIDQ6266749

Xin Zhang, Zhuang Liu, Xiaoying Dai, Aihui Zhou

Publication date: 25 October 2015

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Numerical methods of relaxation type (49M20)

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