@article{obata_improving_2015, title = {Improving the {Description} of {Nonmagnetic} and {Magnetic} {Molecular} {Crystals} via the van der {Waals} {Density} {Functional}}, volume = {84}, issn = {0031-9015}, url = {http://journals.jps.jp/doi/abs/10.7566/JPSJ.84.024715}, doi = {10.7566/JPSJ.84.024715}, 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 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. 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 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 with the experiment.}, number = {2}, urldate = {2017-07-29}, journal = {J. Phys. Soc. Jpn.}, author = {Obata, Masao and Oda, Tatsuki and Nakamura, Makoto and Hamada, Ikutaro}, month = jan, year = {2015}, pages = {024715}, 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: application/pdf;Snapshot:/home/aku/.zotero/zotero/cj95rjne.default/zotero/storage/ZJNEANHK/JPSJ.84.html:text/html} }