A New-Generation Density Functional: Towards Chemical by Igor Ying Zhang, Xin Xu (auth.) PDF

By Igor Ying Zhang, Xin Xu (auth.)

ISBN-10: 3642404200

ISBN-13: 9783642404207

ISBN-10: 3642404219

ISBN-13: 9783642404214

A New-Generation Density practical: in the direction of Chemical Accuracy for Chemistry of major crew Elements covers the newest development within the improvement of a brand new iteration of density useful idea (DFT) for exact descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major team molecules. during this ebook, the authors current the doubly hybrid density functionals (DHDFs), which dramatically increase the accuracy for predictions of severe homes via together with the position of the digital (unoccupied) orbitals. The authors not just talk about the theoretical bases of 3 periods of DHDFs but additionally show their functionality utilizing a few well-established benchmarking facts sets.

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Perdew JP, Ruzsinszky A, Tao JM et al (2005) Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits. J Chem Phys 123:062201. 1904565 2. Furche F, Perdew JP (2006) The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry. J Chem Phys 124:044103. 2162161 3. Langreth DC, Perdew JP (1977) Exchange-correlation energy of a metallic surface: Wavevector analysis. Phys Rev B 15:2884–2901. 2884 4. Langreth DC, Perdew JP (1980) Theory of nonuniform electronic systems.

Phys Rev B 47:13105–13113. 13105 31. Curtiss LA, Raghavachari K, Redfern PC, Pople JA (2000) Assessment of Gaussian-3 and density functional theories for a larger experimental test set. J Chem Phys 112:7374–7383. 481336 32. Zhang IY, Wu J, Luo Y, Xu X (2010) Trends in R-X bond dissociation energies (RÁ = Me, Et, i-Pr, t-Bu, XÁ = H, Me, Cl, OH). J Chem Theory Comput 6:1462–1469. 1021/ ct100010d 33. Zhang IY, Luo Y, Xu X (2010) XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method.

2) and Görling–Levy coupling-constant perturbation expansion to the second order EcGL2 [30] (see Sect. 2), a new type of DHDF, namely XYG3, was proposed, which takes the form as [14]: XYG3 Exc ½qŠ ¼ d1 ExHF þ ð1 À d1 ÞExS þ d2 DExB þ ð1 À d3 ÞEcLYP þ d3 EcMP2 ð2:7Þ The parameters fd1 ; d2 ; d3 g ¼ f0:8033; 0:2107; 0:3211g [14] were determined by a parameterization against HOFs of the G3/99 set [25, 26, 31]. XYG3 distinguishes itself from the other DHDFs by using B3LYP orbitals and orbital eigenvalues to evaluate each term in Eq.

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A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements by Igor Ying Zhang, Xin Xu (auth.)

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