Density functional theory coupling

Besides the already mentioned Fukui function, there are a couple of other commonly used concepts which can be connected with Density Functional Theory (Chapter 6). The electronic chemical potential p is given as the first derivative of the energy with respect to the number of electrons, which in a finite difference version is given as half the sum of the ionization potential and the electron affinity. Except for a difference in sign, this is exactly the Mulliken definition of electronegativity. ... 

Density-Functional Theory of Spin Polarization and Spin Coupling in Iron-Sulfur Clusters Louis Noodleman and David A. Case... 

If we except the Density Functional Theory and Coupled Clusters treatments (see, for example, reference [1] and references therein), the Configuration Interaction (Cl) and the Many-Body-Perturbation-Theory (MBPT) [2] approaches are the most widely-used methods to deal with the correlation problem in computational chemistry. The MBPT approach based on an HF-SCF (Hartree-Fock Self-Consistent Field) single reference taking RHF (Restricted Hartree-Fock) [3] or UHF (Unrestricted Hartree-Fock ) orbitals [4-6] has been particularly developed, at various order of perturbation n, leading to the widespread MPw or UMPw treatments when a Moller-Plesset (MP) partition of the electronic Hamiltonian is considered [7]. The implementation of such methods in various codes and the large distribution of some of them as black boxes make the MPn theories a common way for the non-specialist to tentatively include, with more or less relevancy, correlation effects in the calculations. 

Naveh, D., Kronik, L., Tiago, M.L. and Chelikowsky J.R. (2007) Real-space pseudopotential method for spin-orbit coupling within density functional theory. Physical Review B - Condensed Matter, 76, 153407-1-153407-4. 

Fossgaard, O., Gropen, O., Eliav, E. and Saue, T. (2003) Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels. Journal of Chemical Physics, 119, 9355-9363. 

Schwerdtfeger, P., Bast, R., Gerry, M.C.L., Jacob, C.R., Jansen, M., Kelld, V., Mudring, A.V., Sadlej, A.J., Saue, T, Sdhnel, T. and Wagner, F.E. (2005) The quadrupole moment of the 3 /2 nuclear groimd state of Au from electric field gradient relativistic coupled cluster and density functional theory of small molecules and the solid slide. Journal of Chemical Physics, 122,124317-1-124317-9. 

Ab initio methods allow the nature of active sites to be elucidated and the influence of supports or solvents on the catalytic kinetics to be predicted. Neurock and coworkers have successfully coupled theory with atomic-scale simulations and have tracked the molecular transformations that occur over different surfaces to assess their catalytic activity and selectivity [95-98]. Relevant examples are the Pt-catalyzed NO decomposition and methanol oxidation. In case of NO decomposition, density functional theory calculations and kinetic Monte Carlo simulations substantially helped to optimize the composition of the nanocatalyst by alloying Pt with Au and creating a specific structure of the PtgAu7 particles. In catalytic methanol decomposition the elementary pathways were identified... 

Dickson, R. M., Ziegler, T., 1996, NMR Spin-Spin Coupling Constants from Density Functional Theory With Slater-Type Basis Functions , 7. Phys. Chem., 100, 5286. 

Helgaker, T., Watson, M., Handy, N. C., 2000, Analytical Calculation of Nuclear Magnetic Resonance Indirect Spin-Spin Coupling Constants at the Generalized Gradient Aproximation and Hybrid Levels of Density Functional Theory , J. Chem. Phys., 113, 9402. 

Hricovini, M., Malkina, O. L., Bizik, F., Nagy, L. T., Malkin, V. G., 1997, Calculation of NMR Chemical Shifts and Spin-Spin Coupling Constants in the Monosaccharide Methyl [1 ]) xylopyTniiosidc Using a Density Functional Theory Approach , J. Phys. Chem. A, 101, 9756. 

Malkin, V. G., O. L. Malkina, and D. S. Salahub. 1994. Calculation of spin-spin coupling constants using density functional theory. Chem. Phys. Lett. 221, 91. 

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