Local-density functional theory

Wimmer E, Fu C L and Freeman A J 1985 Catalytic promotion and poisoning all-electron local-density-functional theory of CO on Ni(001) surfaces coadsorbed with K or S Phys. Rev. Lett. 55 2618-21... 

Becke, A. D., 1993a, A New Mixing of Hartree-Fock and Local Density-Functional Theories , J. Chem. Phys., 98, 1372. 

Kristyan, S., Pulay, P., 1994, Can (Semi)Local Density Functional Theory Account for the London Dispersion Forces , Chem. Phys. Lett., 229, 175. 

Local density functional theory may be introduced within the RF model of solvent effects thorugh the induced electron density. The basic quantity for such a development is the linear density response function [39] ... 

Hartree-Fock and local density functional theory... 

The Hartree-Fock (HF) and local density functional theory (local DFT) methods provide a first level of accurate quantitative approach to a number of problems in chemistry. Unfortunately, this is seldom the case in... 

Equations (3.20) and (3.21) represent an identity in Hartree-Fock theory. (The Hellmann-Feynman and virial theorems are satisfied by Hartree-Fock wavefunc-tions.) The particular interest offered by (3.21) lies in the fact that 7 = 1 appears to be the characteristic homogeneity of both Thomas-Fermi [62,75,76] and local density functional theory [77], in which case (3.20) gives the Ruedenberg approximation [78], E = v,e,-, while (3.21) gives the Politzer formula [79], E = Vne-... 

Beside the above mentioned semi-empirical methods, the local density functional theory [49] gives an alternative possibility for calculating MEP maps [50]. The MEP maps for benzene, ethylene, formamide, cytosine and 2,3,7,8-tetrachlorodibenzo-p-dioxin computed with DNP (double numerical plus polarization) basis set were able to reproduce the main characteristics of the ab initio MEP maps [50], This method seems to be very suitable especially for large molecules. 

Gross, E.K.U. and Kohn, W. (1985). Local density-functional theory of frequency-dependent linear response, Phys. Rev. Lett. 55, 2850-2852. 

Another viable method to compare experiments and theories are simulations of either the cell model with one or more infinite rods present or to take a solution of finite semi-flexible polyelectrolytes. These will of course capture all correlations and ionic finite size effects on the basis of the RPM, and are therefore a good method to check how far simple potentials will suffice to reproduce experimental results. In Sect. 4.2, we shall in particular compare simulations and results obtained with the DHHC local density functional theory to osmotic pressure data. This comparison will demonstrate to what extent the PB cell model, and furthermore the whole coarse grained RPM approach can be expected to hold, and on which level one starts to see solvation effects and other molecular details present under experimental conditions. 

Kristyan S, Pulay P (1994) Can (semi)local density-functional theory account for London dispersion forces, Chem Phys Lett, 229 175-180... 

In this chapter, we attempt to address these fundamental questions by performing extensive molecular dynamics simulations. In previous publications,15,16 we have demonstrated using ab initio molecular dynamics based on local density functional theory that H2 adsorption energies in a lattice of (9,9) armchair SWNT at a variety of temperatures with 0.4 wt. % hydrogen loading are significantly higher than in... 

The SOF4 anion has been generated by y-irradiation of CsSOF5 and characterized by its isotropic EPR spectrum at 27°C [153]. The SOF4 anion has a /vew o-octahedral structure of C4v symmetry in which the equatorial positions are occupied by four equivalent fluorines, one axial position is occupied by a doubly bonded oxygen and the second axial position by the sterically active free valence electron. The structure and spin density of SOF4 have been analyzed by local density functional theory calculations and the isoelectronic POF42 radical anion has also been calculated. 

In a recent paper [58] we try to investigate the role of the local and nonlocal exchange and correlation terms. One-electron energies of S04 have been obtained from local and non-local density functional theory (DFT). The Gaussian92 program [59] was used, in which the general form of a hybrid density functional has the following form ... 

Theoretical approaches to parameterization have become popular. Theory has not been a great aid to inorganic modeling because of the excessive computational requirements for systems with so many electrons and because the veracity of the results is uncertain. This situation, however, appears to be changing rapidly as higher powered computers become more available and as new methods, such as local density functional theory, progress. 

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