A fast and robust algorithm for Bader decomposition of charge density

Computational Materials Science - Tập 36 Số 3 - Trang 354-360 - 2006
Graeme Henkelman1, Andri Arnaldsson2, Hannes Jónsson2,3
1Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712-0165, United States
2Department of Chemistry 351700, University of Washington, Seattle, WA 98195-1700, United States
3Faculty of Science VR-II, University of Iceland, 107 Reykjavík, Iceland

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