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.

**Read Online or Download A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements PDF**

**Best quantum theory books**

**Quantum Computing by Mika Hirvensalo PDF**

Mika Hirvensalo maps out the recent multidisciplinary learn sector of quantum computing. The textual content includes an advent to quantum computing in addition to crucial fresh effects at the subject. The presentation is uniform and desktop science-oriented. hence, the publication differs from many of the prior ones that are normally physics-oriented.

**Download PDF by Mark Burgess: Classical covariant fields**

This e-book discusses the classical foundations of box thought, utilizing the language of variational equipment and covariance. It explores the boundaries of what might be accomplished with merely classical notions, and exhibits how those classical notions have a deep and significant reference to the second one quantized box conception, which follows on from the Schwinger motion precept.

**Read e-book online Concepts in quantum mechanics PDF**

Taking a conceptual method of the topic, thoughts in Quantum Mechanics offers whole insurance of either uncomplicated and complicated subject matters. Following within the footsteps of Dirac’s vintage paintings ideas of Quantum Mechanics, it explains all issues from first rules. The authors current other ways of representing the kingdom of a actual process, define the mathematical connection among the representatives of an analogous country in several representations, and spotlight the relationship among Dirac brackets and their quintessential varieties within the coordinate and momentum representations.

- Problems and Solutions in Theoretical and Mathematical Physics. Introductory Level
- Q-*-Categories
- Quantum Theory of the Solid State
- The Quantum Challenge: Modern Research on the Foundations of Quantum (Jones and Bartlett Series in Physics and Astronomy)
- Anatomy of a miracle
- Spectra and Dynamics of Small Molecules: Alexander von Humboldt Lectures

**Additional info for A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements**

**Example text**

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 ½q 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.

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

by George

4.5