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Title: SCDM-k: Localized orbitals for solids via selected columns of the density matrix

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Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Computational Physics
Additional Journal Information:
Journal Volume: 334; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-07 03:25:10; Journal ID: ISSN 0021-9991
Country of Publication:
United States

Citation Formats

Damle, Anil, Lin, Lin, and Ying, Lexing. SCDM-k: Localized orbitals for solids via selected columns of the density matrix. United States: N. p., 2017. Web. doi:10.1016/
Damle, Anil, Lin, Lin, & Ying, Lexing. SCDM-k: Localized orbitals for solids via selected columns of the density matrix. United States. doi:10.1016/
Damle, Anil, Lin, Lin, and Ying, Lexing. Sat . "SCDM-k: Localized orbitals for solids via selected columns of the density matrix". United States. doi:10.1016/
title = {SCDM-k: Localized orbitals for solids via selected columns of the density matrix},
author = {Damle, Anil and Lin, Lin and Ying, Lexing},
abstractNote = {},
doi = {10.1016/},
journal = {Journal of Computational Physics},
number = C,
volume = 334,
place = {United States},
year = {Sat Apr 01 00:00:00 EDT 2017},
month = {Sat Apr 01 00:00:00 EDT 2017}

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Publisher's Version of Record at 10.1016/

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  • Ab initio calculations were performed on selected first-row hydrides with a large Gaussian basis set. Energy localized molecular orbitals (LMOs) were computed and analyzed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components which may be associated with a LMO, and the relation between the sizes and energies of such orbitals was examined. It was found that a simple energy-size relation exists for core LMOs but only approximately holds for bond LMOs.
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