ID - 131519155 TI - A new-generation density functional : towards chemical accuracy for chemistry of main group elements AU - Zhang, Igor Ying. AU - Xu, Xin PY - 2014 SN - 9783642404214 3642404219 PB - Heidelberg, Germany : Springer, DB - UniCat KW - Quantum mechanics. Quantumfield theory KW - Chemistry KW - Biology KW - Computer. Automation KW - quantumfysica KW - quantumtheorie KW - biologie KW - chemie KW - informatica KW - wiskunde KW - ingenieurswetenschappen KW - moleculaire biologie KW - Density functionals. UR - https://www.unicat.be/uniCat?func=search&query=sysid:131519155 AB - A 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. ER -