Density functional theory description

Misquitta AJ, Jeziorski B, Szalewicz K (2003) Dispersion energy from density-functional theory description of monomers. Phys Rev Lett 91 033201,1-4... 

M. d Avezac, M. Calandra, and F. Mauri (2005) Density functional theory description of hole-trapping in Si02 A self-interaction-corrected approach. Phys. Rev. B 71, p. 205210... 

L. Bernasconi and M. Sprik (2005) Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexa-aquoruthenium(H) in solution. J. Phys. Chem. B 109,... 

Zhou, B., Ligneres, V. L., and Carter, E. A. (2005). Improving the orbital-free density functional theory description of covalent materials,/ Chem. Phys. 122(4), 044103. 

Zhou BJ, Ligneres VL, Carter EA Improving the orbital-firee density functional theory description of covalent materials, J Chem Phys 122(4) 44103, 2005. 

Transfer 71-71 Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description. 

Energy from Density-Functional Theory Description of Monomers. 

Some of the contributions address the calculation of intermolecular forces at a fimdamental level, while the majority are concerned with appHcations, ranging from water clusters, through smfaces, to crystal structures. Sza-lewicz, Patkowski and Jeziorski provide a timely review of how perturbation theory can be used to address intermolecular forces in a systematic way. In particular, they describe a new version of symmetry-adapted perturbation theory, which is based on a density functional theory description of the monomers. The interpretation of bonding patterns for both intra- and intermolecular interactions is addressed in Popelier s review, which focuses on quantum chemical topology. He suggests a novel perspective for treating several of the most important contributions to intermolecular forces, and explains how these ideas are related to quantum delocalization. 

The statistical mechanical approach, density functional theory, allows description of the solid-liquid interface based on knowledge of the liquid properties [60, 61], This approach has been applied to the solid-liquid interface for hard spheres where experimental data on colloidal suspensions and theory [62] both indicate 0.6 this... 

The precursor of such atomistic studies is a description of atomic interactions or, generally, knowledge of the dependence of the total energy of the system on the positions of the atoms. In principle, this is available in ab-initio total energy calculations based on the loc density functional theory (see, for example, Pettifor and Cottrell 1992). However, for extended defects, such as dislocations and interfaces, such calculations are only feasible when the number of atoms included into the calculation is well below one hundred. Hence, only very special cases can be treated in this framework and, indeed, the bulk of the dislocation and interfacial... 

The usual way chemistry handles electrons is through a quantum-mechanical treatment in the frozen-nuclei approximation, often incorrectly referred to as the Born-Oppenheimer approximation. A description of the electrons involves either a wavefunction ( traditional quantum chemistry) or an electron density representation (density functional theory, DFT). Relativistic quantum chemistry has remained a specialist field and in most calculations of practical... 

One of the simplest chemical reactions involving a barrier, H2 + H —> [H—H—H] —> II + H2, has been investigated in some detail in a number of publications. The theoretical description of this hydrogen abstraction sequence turns out to be quite involved for post-Hartree-Fock methods and is anything but a trivial task for density functional theory approaches. Table 13-7 shows results reported by Johnson et al., 1994, and Csonka and Johnson, 1998, for computed classical barrier heights (without consideration of zero-point vibrational corrections or tunneling effects) obtained with various methods. The CCSD(T) result of 9.9 kcal/mol is probably very accurate and serves as a reference (the experimental barrier, which of course includes zero-point energy contributions, amounts to 9.7 kcal/mol). 

Hirata, S., Head-Gordon, M., 1999, Time-Dependent Density Functional Theory for Radicals. An Improved Description for Excited States With Substantial Double Excitation Character , Chem. Phys. Lett., 302, 375. 

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