Vote for your favorite mineral in #MinCup25! - Dioptase vs. Wavellite
It's a green, green world for kiwi #wavellite vs desert emerald #dioptase.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Chalupský, Jakub, Yanai, Takeshi (2013) Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization. The Journal of Chemical Physics, 139 (20). 204106pp. doi:10.1063/1.4832737

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleFlexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization
JournalThe Journal of Chemical Physics
AuthorsChalupský, JakubAuthor
Yanai, TakeshiAuthor
Year2013 (November 28)Volume139
Issue20
PublisherAIP Publishing
DOIdoi:10.1063/1.4832737Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2364348Long-form Identifiermindat:1:5:2364348:2
GUID0
Full ReferenceChalupský, Jakub, Yanai, Takeshi (2013) Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization. The Journal of Chemical Physics, 139 (20). 204106pp. doi:10.1063/1.4832737
Plain TextChalupský, Jakub, Yanai, Takeshi (2013) Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization. The Journal of Chemical Physics, 139 (20). 204106pp. doi:10.1063/1.4832737
In(2013, November) The Journal of Chemical Physics Vol. 139 (20) AIP Publishing

See Also

These are possibly similar items as determined by title/reference text matching only.

Kurashige, Yuki, Chalupský, Jakub, Lan, Tran Nguyen, Yanai, Takeshi (2014) Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group. The Journal of Chemical Physics, 141 (17). 174111pp. doi:10.1063/1.4900878
Faas, S., van Lenthe, J. H., Hennum, A. C., Snijders, J. G. (2000) An ab initio two-component relativistic method including spin–orbit coupling using the regular approximation. The Journal of Chemical Physics, 113 (10). 4052-4059 doi:10.1063/1.1288387
Zhai, Huanchen, Chan, Garnet Kin-Lic (2022) A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization group. The Journal of Chemical Physics, 157 (16) 164108 doi:10.1063/5.0107805
Chalupský, Jakub, Rokob, Tibor András, Kurashige, Yuki, Yanai, Takeshi, Solomon, Edward I., Rulíšek, Lubomír, Srnec, Martin (2014) Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations. Journal Of The American Chemical Society, 136 (45) 15977-15991 doi:10.1021/ja506934k
Roemelt, Michael (2015) Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors. The Journal of Chemical Physics, 143 (4). 44112pp. doi:10.1063/1.4927432
Gersten, Joel, Kaasbjerg, Kristen, Nitzan, Abraham (2013) Induced spin filtering in electron transmission through chiral molecular layers adsorbed on metals with strong spin-orbit coupling. The Journal of Chemical Physics, 139 (11). 114111pp. doi:10.1063/1.4820907
Eskridge, Brandon, Krakauer, Henry, Shi, Hao, Zhang, Shiwei (2022) Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing. The Journal of Chemical Physics, 156 (1) 14107pp. doi:10.1063/5.0075900
Mizukami, Wataru, Kurashige, Yuki, Yanai, Takeshi (2010) Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations. The Journal of Chemical Physics, 133 (9). 91101pp. doi:10.1063/1.3476461
Harris, Travis V., Kurashige, Yuki, Yanai, Takeshi, Morokuma, Keiji (2014) Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes. The Journal of Chemical Physics, 140 (5). 54303pp. doi:10.1063/1.4863345
Filatov, Michael, Zou, Wenli, Cremer, Dieter (2013) Spin-orbit coupling calculations with the two-component normalized elimination of the small component method. The Journal of Chemical Physics, 139 (1). 14106pp. doi:10.1063/1.4811776
Yang, Xinzheng, Boggs, James E. (2005) Extensive ab initio study of the electronic states of SCl including spin-orbit coupling. The Journal of Chemical Physics, 123 (18). 184304pp. doi:10.1063/1.2107587
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 10, 2025 17:14:01
Go to top of page