Density functionals local

This expression is an example of how is given as a local density functional approximation (LDA). The tenn local means that the energy is given as a fiinctional (i.e. a fiinction of p) which depends only on p(r) at the points in space, but not on p r) at more than one point in space. 

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... 

We have extended the linear combination of Gaussian-type orbitals local-density functional approach to calculate the total energies and electronic structures of helical chain polymers[35]. This method was originally developed for molecular systems[36-40], and extended to two-dimensionally periodic sys-tems[41,42] and chain polymers[34j. The one-electron wavefunctions here are constructed from a linear combination of Bloch functions c>>, which are in turn constructed from a linear combination of nuclear-centered Gaussian-type orbitals Xylr) (in ihis case, products of Gaussians and the real solid spherical harmonics). The one-electron density matrix is given by... 

P. Tarazona, U. Marini Bettolo Marconi, R. Evans. Phase equilibria of fluid interfaces and confined fluids. Non-local versus local density functionals. Mol. Phys (50 573-595, 1987. 

Numerous important contributions from Gassman, Almlof, and Ghosh include studies of chlorin 73 tautomerism (93JPC10964). Tlie 73a and the 73b forms of H2C have both been observed experimentally (see Section III,A,4), although it is well established that 73a is the predominant tautomer (see Sections III,A and III,A,3). Using a local density functional (LDF) at the MP2/DZP2 level, they calculated the 73a/73b difference to be 39 kJ mol ... 

Calculations were done with a full-potential version of the LMTO method with nonoverlapping spheres. The contributions from the interstitial region were accounted for by expanding the products of Hankel functions in a series of atom-ce- -ered Hankels of three different kinetic energies. The corrected tetrahedron method was used for Brillouin zone integration. Electronic exchange and correlation contributions to the total energy were obtained from the local-density functional calculated by Ceperley and Alder " and parametrized by Vosko, Wilk, and Nusair. ... 

In this contribution it is shown that local density functional (LDF) theory accurately predicts structural and electronic properties of metallic systems (such as W and its (001) surface) and covalently bonded systems (such as graphite and the ethylene and fluorine molecules). Furthermore, electron density related quantities such as the spin density compare excellently with experiment as illustrated for the di-phenyl-picryl-hydrazyl (DPPH) radical. Finally, the capabilities of this approach are demonstrated for the bonding of Cu and Ag on a Si(lll) surface as related to their catalytic activities. Thus, LDF theory provides a unified approach to the electronic structures of metals, covalendy bonded molecules, as well as semiconductor surfaces. 

These limitations, most urgently felt in solid state theory, have stimulated the search for alternative approaches to the many-body problem of an interacting electron system as found in solids, surfaces, interfaces, and molecular systems. Today, local density functional (LDF) theory (3-4) and its generalization to spin polarized systems (5-6) are known to provide accurate descriptions of the electronic and magnetic structures as well as other ground state properties such as bond distances and force constants in bulk solids and surfaces. 

We have carried out a local density functional study of the interactions... 

We have shown that local density functional (LDF) theory provides a methodology that allows a unified theoretical/computational study of such diverse systems as bulk W and its surface, graphite, the ethylene, fluorine, and DPPH... 

Haberlen, O.D. and Rdsch, N. (1992) A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method application to AuFl, AuCl and Au2. Chemical Physics Letters, 199, 491-496. 

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

Delley, B., 1990, An All-Electron Numerical Method for Solving die Local Density Functional for Polyatomic... 

Dickson, R. M., Becke, A. D., 1993, Basis-set-free Local Density-Functional Calculations of Geometries of... 

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

Krijn, M.P.C.M. and Feil, D. (1988), A local density-functional study ofthe electron density distribution in the H20 dimer, J. Chem. Phys., 89, 5787-5793. 

Murray, J. S., J. M. Seminario, M. C. Concha, and P. Politzer. 1992. An Analysis of Molecular Electrostatic Potentials Obtained by a Local Density Functional Approach. Int. J. Quant. Chem. 44,113. 

Jasien, P. G., and G. Fitzgerald. 1990. Molecular dipole moments and polarizabilities from local density functional calculations Applications to DNA base pairs. J. Chem. Phys. 93, 2554. 

Bajorath, J., D. H. Kitson, G. Fitzgerald, J. Andzelm, J. Kraut, and A. T. Hagler. 1991. Local Density Functional Calculations on a Protein System Folate and Escherichia Coli dihydrofolate reductase. Electron Redistribution on Binding of a Substrate to an Enzyme. PROTEINS 9, 217. 

Dickson, R.M. and A.D. Becke. 1996. Local Density-Functional Polarizabilities and Hyperpolarizabilities at the Basis-Set Limit. J. Phys. Chem. 100, 16105. 

In addition to these studies, the DHFR catalytic mechanism has been studied using the local density function (LDF) approach.22 A detailed understanding of the catalytic mechanism is often very useful in the design of high affinity enzyme inhibitors since it can shed light on the transition state structure and the key interactions used by the enzyme to stabilize it. 

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] ... 

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