LEADER 02419oam 2200457 450 001 9910298461903321 005 20190911112726.0 010 $a3-642-40421-9 024 7 $a10.1007/978-3-642-40421-4 035 $a(OCoLC)868314743 035 $a(MiFhGG)GVRL6WQN 035 $a(EXLCZ)993710000000074692 100 $a20130807d2014 uy 0 101 0 $aeng 135 $aurun|---uuuua 181 $ctxt 182 $cc 183 $acr 200 12$aA new-generation density functional $etowards chemical accuracy for chemistry of main group elements /$fIgor Ying Zhang, Xin Xu 205 $a1st ed. 2014. 210 1$aHeidelberg, Germany :$cSpringer,$d2014. 215 $a1 online resource (ix, 110 pages) $cillustrations (some color) 225 1 $aSpringerBriefs in Molecular Science,$x2191-5415 300 $a"ISSN: 2191-5407." 300 $a"ISSN: 2191-5415 (electronic)." 311 $a3-642-40420-0 320 $aIncludes bibliographical references. 327 $aAn overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks. 330 $aA New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets. 410 0$aSpringerBriefs in molecular science. 606 $aDensity functionals 615 0$aDensity functionals. 676 $a531.14 700 $aZhang$b Igor Ying$4aut$4http://id.loc.gov/vocabulary/relators/aut$01058811 702 $aXu$b Xin 801 0$bMiFhGG 801 1$bMiFhGG 906 $aBOOK 912 $a9910298461903321 996 $aA New-Generation Density Functional$92502638 997 $aUNINA