Download e-book for iPad: A New-Generation Density Functional: Towards Chemical by Igor Ying Zhang, Xin Xu (auth.)

By Igor Ying Zhang, Xin Xu (auth.)

ISBN-10: 3642404200

ISBN-13: 9783642404207

ISBN-10: 3642404219

ISBN-13: 9783642404214

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

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

Example text

In Truhlar’s MC3BB [12], HF orbitals are used to compute the MP2 correlation energy, which is then mixed with total energy from a conventional hybrid meta-GGA as defined in Eq. 1. In the B2PLYP family of functionals [13], a truncated DFA method is used to generate orbitals and density, whose total energy is then augmented with a scaled MP2 term, evaluated by the as produced orbitals, to normalize with the DFT correlation. XYG3 uses B3LYP to generate density and orbitals, which provide a good approximation to the real density [14].

Furthermore, the experimental data are frequently subject to substantial uncertainties [6]. Hence accurate computational chemistry methods are highly desirable such that a reliable prediction of thermochemical data can be made possible. I. Y. Zhang and X. 1 Performances of Various Rungs of the DFT Methods The Gn paradigm was originally developed by Pople and co-workers for extrapolating levels of wavefunction based methods, as well as adjusting the empirical constants in the Gn methods to achieve increasingly accurate thermochemistry [7–9].

1039/b704725h 69. Wu Q, Yang WT (2002) Empirical correction to density functional theory for van der Waals interactions. J Chem Phys 116:515–524. 1424928 70. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–1799. 20495 71. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements HPu. J Chem Phys 132:154104.

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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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