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

By Igor Ying Zhang, Xin Xu (auth.)

A New-Generation Density practical: in the direction of Chemical Accuracy for Chemistry of major team Elements covers the latest development within the improvement of a brand new new release of density useful idea (DFT) for exact descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major workforce molecules. during this booklet, the authors current the doubly hybrid density functionals (DHDFs), which dramatically enhance the accuracy for predictions of serious houses 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 in addition exhibit 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

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Note that single-excitation contribution is also not explicitly calculated in XYG3, such that the GL2 term [30] is actually approximated by the MP2-like PT2 term. We have argued that the singles contribution can be absorbed into EcDFA and the fitting parameters against the experimental data [14]. Unlike in LDAs and GGAs, where the xc energy is represented by an explicit functional of the density, DHDFs are formally orbital-dependent functionals which are implicit functionals of the electron density [12, 14].

Gunnarsson O, Lundqvist BI (1976) Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism. Phys Rev B 13:4274–4298. 4274 89. Langreth DC, Perdew JP (1977) Exchange-correlation energy of a metallic surface: Wavevector analysis. Phys Rev B 15:2884–2901. 2884 90. Adamo C, Barone V (1997) Toward reliable adiabatic connection models free from adjustable parameters. Chem Phys Lett 274:242–250. 1016/S0009-2614(97)00651-9 91. Becke AD (1996) Density-functional thermochemistry.

In particular, pure GGAs with local multiplicative potentials are in better accordance with Görling–Levy couplingconstant perturbation expansion theory [30]. References 41 References 1. 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.

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