Work

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

Year: 2015

Type: preprint

Abstract: 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 experiments that the method is efficient and reliable for atomic and molecular systems of large scale over supercomputers.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.1510.07230

Authors: Dai, Xiaoying, Liu, Zhuang, Zhang, Xin, Zhou, Aihui

Institutions: Chinese Academy of Sciences, Academy of Mathematics and Systems Science, University of Chinese Academy of Sciences, National Supercomputing Center in Wuxi, Southwestern University of Finance and Economics

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, Chinese Academy of Sciences, National Key Research and Development Program of China, National Center for Mathematics and Interdisciplinary Sciences, Chinese Academy of Sciences

Awards: G153596230, G2615359711, G3946751353, G504328103, G6461365739

OpenAlex ID: W2238996158

Cites: 3

Cited by: 3

Related to: 10