Density functions

Malkin, V. G., O. L. Malkina, L. A. Eriksson, and D. S. Salahub. 1995. The Calculation of NMR and ESR Spectroscopy Parameters Using Density Functional Theory in Theoretical and Computational Chemistry, vol. 1, Density Functional Calculations, P. Polotzer and J. M. Seminario, eds., Amsterdam, Elsevier. 

Density functionals. 2. Electron distribution. 3. Chemical reaction, Conditions and laws of. I. Title. 

Density Functionals in Quantum Chemistry and Solid-State Physics Introduction and Summary... 

To motivate the form of orbital-based g-density functional theory, it is useful to start with the familiar case of 1-density functional theory, where the orbital representation is well established [55]. 

In conventional 1-density functional theory, the approaches based on Eqs. (82), (83), and (87) all give identical results [61, 62]. 

Density functionals. 2. Mathematical physics. 3. Quantum chemistry. I. Steckel, Jan. 

Results from local density models and BP, BLYP and EDF 1 density functional models are, broadly speaking, comparable to those from 6-3IG models, consistent with similarity in mean absolute errors. As with bond length comparisons, BLYP models stand out as inferior to the other non-local models. Both B3LYP/6-31G and MP2/6-31G models provide superior results, and either would appear to be a suitable choice where improved quality is required. 

Density-Functional Theory. Transition metals pose a problem for classical quantum chemical methods like self-consistent field (SCF), perturbation theory, configuration interaction (Cl), and variations on these methods, because of the very large electron correlation. SCF underestimates binding substantially, and post-SCF methods are so expensive for transition metals that one can do a calculation only on models with few atoms. DFT on the other hand is relatively cheap it is about as expensive as SCF. Moreover, with the development of the generalized-gradient approximations it is also reasonably accurate. A large majority of quantum chemical... 

Density Functional Theory, Vol. 337 of NATO ASI Series B, edited by E.K.U. Gross and R.M. Dreizler (Plenum Press, New York, 1995). 

Lehneet, N., Solomon, E. 1., Density-functional investigation on the mechanism of H-atom abstraction by lipoxygenase, J. Biol. Inorg. Chem. 

Density functional calculations with black-box programs will become... 

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