Global ETD Search
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Showing 1 to 4 of 4 for “"electron localization function (ELF)"”.
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Energetics Calculation of {10-12} Twin Nucleation and Growth in Magnesium and Alloys using Density Functional Theory and Atomistic Simulation
… molecular dynamics (MD) simulations and Density Functional Theory (DFT) calculation for Mg and its alloys. For MD simulations, the embedded atom method (EAM) potential and modified embedded atom method (MEAM) potentials are used. All simulations are conducted with perfect single crystals with no …
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A study of the crystal chemistry, electron density distributions, and hydrogen incorporation in the Al₂SiO₅ polymorphs
… of the Al-O and Si-O bonds in the polymorphs, ELF isosurfaces were examined. ELF isosurfaces represent a graphical representation of the localized electron probability density. Six distinct types of ELF isosurfaces were observed in the Al₂SiO₅ polymorphs resulting from differences in the …
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Coupled electron and nuclear dynamics in model systems
… coupling on the dynamical changes of electron and nuclear density. The properties of electron density have neither been discussed in the stationary case, nor for excited electronic states or for a coupled electronic and nuclear motion. In order to remove these restrictions one must …
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The electron density : a bridge between exact quantum mechanics and fuzzy chemical concepts
… known about individual molecular properties and functional groups is often taught and rationalized by explaining Lewis structures, which, in turn, make extensive use of the valence concept. The valence concept distinguishes between electrons, which do not participate in chemical interactions …