density functionals
A comparison of the Minnesota family of density functionals for the calculation of conceptual DFT descriptors: citrus flavonoids as a test case
... The design of several descriptors emerged from previous tasks on similar DFT subject 13,21 and desire to analyze the results obtained objectively to ascertain whether Koopmans’ theorem in DFT was fulfilled. For this ...
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Survey of classical density functionals for modelling hydrogen physisorption at 77 K
... ring-polymer density functionals to this ...a density functional theory for ring polymers, this time based on a particular version 关12兴 of “statistical associating fluid theory” 共SAFT兲 that deals ...
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Landau parameters for energy density functionals generated by local finite-range pseudopotentials
... energy density functionals (EDFs) and functional ...of density functionals to nuclear observables [5, 6, 7], (ii) the highlighting of the precision limits of present Skyrme functional forms ...
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Ab initio derivation of model energy density functionals
... the density functionals to the underlying Coulomb interaction [23], but in nuclei such links are much more difficult to ...so-called density-matrix expansion (DME) [32]] to infinite- nuclear-matter ...
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Nonlocal energy density functionals for pairing and beyond-mean-field calculations
... energy density functionals (EDFs) are based on the Skyrme [1, 2] and Gogny [3] functional ...two-body density- dependent generator is usually used, most often with a fractional power of the ...Such ...
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A comparison of the chemical reactivity of naringenin calculated with the M06 family of density functionals
... Findings: The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringenin flavonoid. The chemical reactivity descriptors have been ...
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Comparison of local density functionals based on electron gas and finite systems
... electron density (solid red line), and the densities obtained from applying the 1e (dashed green line) and HEG (dotted black line) ...the density, where the SIC is largest. (b) The absolute error in the ...
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Density functionals, with an option-pricing application
... the density, namely, at 3+37 and 3+35, respectively, but not in its tails, which are of most interest as explained earlier in connection with Central Bank policy-making+ We now turn to the estimation results ...
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Covariant density functional theory: predictive power and first attempts of a microscopic derivation
... On the other hand, ab-initio calculations in nuclear matter cannot teach us much about tensor terms in density functionals, because they are usually based on spin-saturation. In order to obtain such ...
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A conceptual DFT study of the molecular properties of glycating carbonyl compounds
... eral density functionals from the latest Minnesota density functionals family, which consistently provide satisfac- tory results for several structural and thermodynamic properties [14]: M11, ...
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Nonparametric Identification of the Production Functions
... Abstract—A class of semi-recursive kernel plug-in estimates of functions depending on multivariate density functionals and their derivatives is considered. The approach enables to estimate the production ...
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Chemical Reactivity Properties, Drug Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone
... N12SX density functionals (which verify the KID criteria) give re- sults different than those obtained from the calculation with the other three den- sity ...
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Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H-2 + Cu(111) and H-2 + Ag(111)
... 2.2. Made Simple Meta-GGA Density Functionals. Aiming at a more fl exible functional with the potential for simultaneously good description of lattice structure and surface adsorption, we extend beyond the ...
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Exponential convexity of Petrović and related functional
... consider functionals due to the difference in Petrović and related inequalities and prove the log-convexity and exponential convexity of these functionals by using different families of ...these ...
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Impossibility Results for Nondifferentiable Functionals
... In bounds analysis and inference for treatment effects, certain estimands of interest are nonsmooth functionals of the underlying distribution of the data, and this creates challenges for standard es- timation and ...
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On the Lupas-Beesack-Pecaric Inequality for Isotonic Linear Functionals
... Using Theorem 1 and Theorem 2, we may state the following generalisation of the Hermite-Hadamard inequality for isotonic linear functionals ([4] and [5]). Theorem 3. Let φ : [a, b] ⊂ R → R be a convex function and ...
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CURVATURE APPROXIMATION FROM PARABOLIC SECTORS
... invariant functionals for shapes represented as closed planar contours, as opposed to the traditional differential ones and they proved that such functionals are far less sensitive to noise, while retaining ...
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Cauchy-Schwartz Functionals
... In Section 2 we introduce a natural class K of real–valued functions on a nonempty set E and define the Cauchy–Schwarz class CS(K, R) of function- als on K , also in a natural way. It is known that isotonic linear ...
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Some functionals for copulas
... If C* is the n-copula that we obtain when applying the functional defined by 3.1 to C, then the problem is to find the relationships between F and F*, where F* is the joint distribution [r] ...
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Electric field gradients of transition metal complexes from density functional theory : assessment of functionals, geometries and basis sets
... The (global) hybrid functionals B3LYP, PBE0 and TPSSh, on the other hand, give considerably better results than their parent GGA variants. We also considered the newer range- separated hybrid functionals. ...
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