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21 lines
1.6 KiB
21 lines
1.6 KiB
@article{obata_improving_2015, |
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title = {Improving the {Description} of {Nonmagnetic} and {Magnetic} {Molecular} {Crystals} via the van der {Waals} {Density} {Functional}}, |
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volume = {84}, |
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issn = {0031-9015}, |
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url = {http://journals.jps.jp/doi/abs/10.7566/JPSJ.84.024715}, |
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doi = {10.7566/JPSJ.84.024715}, |
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abstract = {We have derived and implemented a stress tensor formulation for the van der Waals density functional (vdW-DF) with spin-polarization-dependent gradient c |
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orrection (GC) recently proposed by the authors [J. Phys. Soc. Jpn. 82, 093701 (2013)] and applied it to nonmagnetic and magnetic molecular crystals under ambient condition. |
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We found that the cell parameters of the molecular crystals obtained with vdW-DF show an overall improvement compared with those obtained using local density and generalize |
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d gradient approximations. In particular, the original vdW-DF with GC gives the equilibrium structural parameters of solid oxygen in the α-phase, which are in good agreement |
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with the experiment.}, |
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number = {2}, |
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urldate = {2017-07-29}, |
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journal = {J. Phys. Soc. Jpn.}, |
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author = {Obata, Masao and Oda, Tatsuki and Nakamura, Makoto and Hamada, Ikutaro}, |
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month = jan, |
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year = {2015}, |
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pages = {024715}, |
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file = {Full Text PDF:/home/aku/.zotero/zotero/cj95rjne.default/zotero/storage/8E9JFEFK/Obata et al. - 2015 - Improving the Description of Nonmagnetic and Magne.pdf: |
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application/pdf;Snapshot:/home/aku/.zotero/zotero/cj95rjne.default/zotero/storage/ZJNEANHK/JPSJ.84.html:text/html} |
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}
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