โ Scribed by Zhang, Igor Ying; Xu, Xin
No coin nor oath required. For personal study only.
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.
๐ SIMILAR VOLUMES
In This Volume, Internationally Renowned Chemists Recount Their Roles In The Progress Of Chemistry Research Toward Elucidation Of Biological Processes. Beginning With A Historical Perspective On The Development Of X-ray Crystallography, The Reader Is Regaled With First-hand Accounts Of Research Mile
A combined ab initio density functional and classical molecular dynamics simulation is carried out for a quantum water molecule in aquaeous solution. The dipole moment and ground state energy are obtained for SPC and TIP3P water models. Both local spin density and Perdew nonlocal fimctionals are use