Results 131 to 140 of about 223,340 (161)

Determination of the electron localization function from electron density

Chemical Physics Letters, 2002
Approximate 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, 1986
We 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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How do electron localization functions describe π-electron delocalization?

Physical Chemistry Chemical Physics, 2011
Scalar 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.
Steinmann, Stephan, Mo, Yirong, Corminboeuf, Clemence   +2 more
openaire   +4 more sources

Time-dependent electron localization functions for coupled nuclear-electronic motion

The Journal of Chemical Physics, 2004
We 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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Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals

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, A Martín, Pendás, J M, Recio, B, Silvi   +3 more
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Markovian approach of the electron localization functions

International Journal of Quantum Chemistry, 2005
AbstractBy 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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The Electron Localization Problem Via a Local Functional Integral Approach

Modern Physics Letters B, 1998
We 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, E. P. da Silva, M. L. Lyra, S. B. Cavalcanti   +3 more
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Polarizability as a local functional of the electron density

Proceedings / Indian Academy of Sciences, 1994
Expressions 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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Time-dependent electron localization function

2008
The electron localization function ELF, which is crafted to reveal chemical bonds and their properties, has been generalized to the time-dependent regime. This allows the time-resolved visualization of the formation, modulation and breaking of bonds and gives thus insight into the dynamics of excited electrons.
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A mapping of the electron localization function for earth materials

Physics and Chemistry of Minerals, 2005
The electron localization function, ELF, generated for a number of geometry-optimized earth materials, provides a graphical representation of the spatial localization of the probability electron density distribution as embodied in domains ascribed to localized bond and lone pair electrons.
G. V. Gibbs, D. F. Cox, N. L. Ross, T. D. Crawford, J. B. Burt, K. M. Rosso   +5 more
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