登录注册
Quick Links : Mindat手册The Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
主页关于 MindatMindat手册Mindat的历史版权Who We Are联系我们于 Mindat.org刊登广告
捐赠给 MindatCorporate Sponsorship赞助板页已赞助的板页在 Mindat刊登 广告的广告商于 Mindat.org刊登广告
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
搜索矿物的性质搜索矿物的化学Mineral Visual ExplorerAdvanced Locality Search随意显示任何一 种矿物Random Locality使用minID搜索邻近产地Search Articles搜索词汇表更多搜索选项
搜索:
矿物名称:
地区产地名称:
关键字:
 
Mindat手册添加新照片Rate Photos产区编辑报告Coordinate Completion Report添加词汇表项目
Mining Companies统计会员列表Mineral MuseumsClubs & Organizations矿物展及活动The Mindat目录表设备设置The Mineral QuizTime Machine
照片搜索Photo GalleriesSearch by ColorPhoto Colour Explorer今天最新的照片昨天最新的照片用户照片相集过去每日精选照片相集Photography

van Wüllen, Christoph, Michauk, Christine (2005) Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations. The Journal of Chemical Physics, 123 (20). 204113pp. doi:10.1063/1.2133731

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleAccurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations
JournalThe Journal of Chemical Physics
Authorsvan Wüllen, ChristophAuthor
Michauk, ChristineAuthor
Year2005 (November 22)Volume123
Issue20
PublisherAIP Publishing
DOIdoi:10.1063/1.2133731Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2298993Long-form Identifiermindat:1:5:2298993:4
GUID0
Full Referencevan Wüllen, Christoph, Michauk, Christine (2005) Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations. The Journal of Chemical Physics, 123 (20). 204113pp. doi:10.1063/1.2133731
Plain Textvan Wüllen, Christoph, Michauk, Christine (2005) Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations. The Journal of Chemical Physics, 123 (20). 204113pp. doi:10.1063/1.2133731
In(2005, November) The Journal of Chemical Physics Vol. 123 (20) AIP Publishing

See Also

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

van Wüllen, Christoph (2005) Sixth-order Douglas–Kroll: two-component reference data for one-electron ions from through. Chemical Physics, 311. 105-112 doi:10.1016/j.chemphys.2004.10.010
Berger, Robert, van Wüllen, Christoph (2005) Density functional calculations of molecular parity-violating effects within the zeroth-order regular approximation. The Journal of Chemical Physics, 122 (13). 134316pp. doi:10.1063/1.1869467
van Wüllen, Christoph (2004) Relation between different variants of the generalized Douglas–Kroll transformation through sixth order. The Journal of Chemical Physics, 120 (16). 7307-7313 doi:10.1063/1.1687676
Wüllen, Christoph van (2010) A Quasirelativistic Two-component Density Functional and Hartree-Fock Program. Zeitschrift für Physikalische Chemie, 224 (3). 413-426 doi:10.1524/zpch.2010.6114
van Wüllen, Christoph (1998) Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations. The Journal of Chemical Physics, 109 (2). 392-399 doi:10.1063/1.476576
Mitin, Alexander V., van Wüllen, Christoph (2006) Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods. The Journal of Chemical Physics, 124 (6). 64305pp. doi:10.1063/1.2165175
van Wüllen, Christoph, Langermann, Norbert (2007) Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116. The Journal of Chemical Physics, 126 (11). 114106pp. doi:10.1063/1.2711197
van Wüllen, Christoph (2009) On the eigenfunctions of the Douglas–Kroll operator. Chemical Physics, 356. 199-204 doi:10.1016/j.chemphys.2008.10.018
Schmitt, Sebastian, Jost, Patrick, van Wüllen, Christoph (2011) Zero-field splittings from density functional calculations: Analysis and improvement of known methods. The Journal of Chemical Physics, 134 (19). 194113pp. doi:10.1063/1.3590362
van Wüllen, Christoph (2009) Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case. The Journal of Chemical Physics, 130 (19). 194109pp. doi:10.1063/1.3134430
Peng, Daoling, Zou, Wenli, Liu, Wenjian (2005) Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation. The Journal of Chemical Physics, 123 (14). 144101pp. doi:10.1063/1.2047554
 
and/or  
版权所有© mindat.org1993年至2026年，除了规定的地方。 Mindat.org全赖于全球数千个以上成员和支持者们的参与。
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.
隐私政策 - 条款和条款细则 - 联络我们 - Report a bug/vulnerability Current server date and time: 2026.6.8 05:54:38
Go to top of page