Results 271 to 280 of about 7,750,015 (291)
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Journal of Chemical Theory and Computation, 2008
We present a novel computational procedure, general, automated, and robust, for the analysis of local and global properties of the electron localization function (ELF) in crystalline solids. Our algorithm successfully faces the two main shortcomings of the ELF analysis in crystals: (i) the automated identification and characterization of the ELF ...
J, Contreras-García +3 more
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We present a novel computational procedure, general, automated, and robust, for the analysis of local and global properties of the electron localization function (ELF) in crystalline solids. Our algorithm successfully faces the two main shortcomings of the ELF analysis in crystals: (i) the automated identification and characterization of the ELF ...
J, Contreras-García +3 more
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Markovian approach of the electron localization functions
International Journal of Quantum Chemistry, 2005AbstractBy combining the path integral description of Markovian processes in terms of conditional probabilities with the catastrophe topological concepts alternative electron localization classes of functions (ELFs) are formulated, consistent with the Heisenberg and Pauli principles, complementing and augmenting the previous work of Becke and Edgecombe.
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Polarizability as a local functional of the electron density
Proceedings / Indian Academy of Sciences, 1994Expressions for the multipole polarizability and shielding factor for an atom are obtained using the model where the total electron energy is assumed to be a local functional of the electron density. This simple model correctly predicts the leading term in the 1/Z expansion of the polarizability.
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ChemInform Abstract: ELF: The Electron Localization Function
ChemInform, 1997AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
A. SAVIN +3 more
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Propargyl radical: an electron localization function study
Chemical Physics Letters, 1999Abstract Bonding in the C 3 H 3 radical has been determined using the topological analysis of the electron localization function (ELF) calculated with various wavefunctions (HF, LSDA, MP2, CASSCF, QCISD, BLYP, B3LYP). Not only is ELF independent of quantum chemical approximation, but also produced topologically equivalent molecular partitions.
Xénophon Krokidis +3 more
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Localization of electron wave functions in disordered systems
Journal of Non-Crystalline Solids, 1972Abstract A numerical study of the localization of electron wave functions in the tight-binding model in two dimensions is presented. Both positionally and site-energy (binary as well as continuous) disordered arrays are used. Some of the results are that for continuous site-energy disorder nearly all wave functions become localized as the range of ...
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A modified version of the electron localization function (ELF)
International Journal of Quantum Chemistry, 1998Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization function (ELF). Its principal differences with the original ELF are that it does not depend on the orbitals and it reduces to zero ...
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An Introduction to the Electron Localization Function
2009P Fuentealba, D Guerra, A Savin
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