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Physica. E, Low-Dimensional systems and nanostructures, 2021
Present study reports the investigation of the electronic structure, stability and electron localization function (ELF) of endohedrally doped AgPbn clusters under frame work of density functional theory . From the variation of different thermodynamic and
Ravi Trivedi +2 more
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Present study reports the investigation of the electronic structure, stability and electron localization function (ELF) of endohedrally doped AgPbn clusters under frame work of density functional theory . From the variation of different thermodynamic and
Ravi Trivedi +2 more
semanticscholar +1 more source
Time-dependent electron localization functions for coupled nuclear-electronic motion
The Journal of Chemical Physics, 2004We study the quantum dynamics in a model system consisting of two electrons and a nucleus which move between two fixed ions in one dimension. The numerically determined wave functions allow for the calculation of time-dependent electron localization functions in the case of parallel spin and of the time-dependent antiparallel spin electron localization
M, Erdmann, E K U, Gross, V, Engel
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Electronic Loge Localized Functions for Be
The Journal of Chemical Physics, 1970A model of complete loge localization is employed in the description of the electronic ground state wavefunction of the beryllium atom. The formal construction of loge localized functions by means of projection operators is discussed. The integrals over loge localized orbitals are approximated by integrals over Hartree–Fock (SCF) and Edmiston ...
Eduardo V. Ludeña, Viviana Amzel
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How do electron localization functions describe π-electron delocalization?
Physical Chemistry Chemical Physics, 2011Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced electron (de)localization within cyclic π-conjugated systems remains, however, challenging for ELF.
Stephan N, Steinmann +2 more
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Determination of the electron localization function from electron density
Chemical Physics Letters, 2002Approximate determination of electron localization function (ELF) from electron density and its first and second derivatives is described. It is demonstrated that the second-order gradient expansion of the kinetic energy density yields the modified ELF, which exhibits all the features characterizing electron pairing.
Vladimir Tsirelson, Adam Stash
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Localization of electronic wave functions due to local topology
Physical Review B, 1986We present a simple two-dimensional hopping model for independent electrons which has strictly localized states in addition to the extended states. These localized states can exist either in a band gap or within the continuum. The localized states persist if the lattice periodicity is destroyed.
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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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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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The Electron Localization Problem Via a Local Functional Integral Approach
Modern Physics Letters B, 1998We employ a path integral representation for the three-dimensional Schrödinger equation describing the motion of a quantum particle in a static random potential. Within a semi-classical approximation (pure phase wave function) and a one-loop order path integral evaluation, we obtain three-dimensional electron localization in the presence of static ...
L. C. Botelho +3 more
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TiC(001) surface: All-electron local-density-functional study
Physical Review B, 1985We present the first ab initio all-electron local-density-functional study of the electronic structure of the TiC(001) surface, using the full-potential linearized-augmented-plane-wave method for a five-layer slab. Near the edge of the film Brillouin zone, surface states and surface resonance states of C 2s and of C 2p--Ti 3d character are found to be ...
, Wimmer, , Neckel, , Freeman
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