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 staff Elements covers the latest development within the improvement of a brand new new release of density practical conception (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 enhance the accuracy for predictions of serious homes by way of together with the function of the digital (unoccupied) orbitals. The authors not just speak about the theoretical bases of 3 sessions of DHDFs but additionally exhibit their functionality utilizing a few well-established benchmarking facts sets.

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

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022504 58. Karton A, Tarnopolsky A, Lamere JF et al (2008) Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics. J Phys Chem A 112:12868–12886. 1021/jp801805p 59. Tarnopolsky A, Karton A, Sertchook R et al (2008) Double-hybrid functionals for thermochemical kinetics. J Phys Chem A 112:3–8.

Phys Rev B 136:B864–B871. B864 45. Feynman RP (1939) Forces in molecules. Phys Rev 56:340–343. 340 46. Levy M, Perdew JP (1985) Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms. Phys Rev A 32:2010–2021. 2010 47. Levy M (1983) Density Functional Theory. Springer, New York 48. Perdew JP, Emzerhof M, Burke K (1996) Rationale for mixing exact exchange with density functional approximations.

Proc Natl Acad Sci USA 106:4963–4968. 0901093106 55. Zhang IY, Xu X, Jung Y, Goddard WA (2011) A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. Proc Natl Acad Sci USA 108:19896–19900. 1115123108 56. Goerigk L, Grimme S (2011) Efficient and accurate double-hybrid-meta-GGA density functionals—Evaluation with the extended GMTKN30 database for general main group thermochemistry, kinetics, and noncovalent interactions. J Chem Theory Comput 7:291–309.

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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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