A localized electrons detector for atomic and molecular systems

Bohórquez, Hugo J.; Boyd, Russell J.

doi:10.1007/s00214-010-0727-5

Cited by 44 publications

(56 citation statements)

References 30 publications

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“…19 Otherwise, a localized-electrons detector (LED) function defined in the quantum mechanics local moment representation and given exclusively in terms of the electron density and its gradient was recently proposed. 20,21 Using this LED function, an opposite pattern of the electron density localization for typical insulator cubic ceramic and good conductors transition metal materials, corroborating the Kohn conclusion, was been recently reported. 22 It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and show areas containing the BCPs and the remainder CPs in separates regions of the space: the electrons are localized in separate areas and cannot move freely through the material.…”

Section: Introductionsupporting

confidence: 76%

“…21 The single particle kinetic energy provides the electronic localization of electron pairs in molecules, and hence its associated momentumP is an ideal localized electron pair detector. 20,21,24 It is given in terms of the electron density and its gradient,…”

Section: The Localized Electrons Detector Led Functionmentioning

confidence: 99%

“…The shape of the LED contour around these critical points are closed related to the ρ(r) curvatures. 20,21 Thus, in a typical covalent bond, |λ 3 | < |λ 1 | |λ 2 | and the associated LED contour has a cylindrical shape, whose main axis is aligned with the bond path. For a closed shell type bond with an appreciable ionic contribution, |λ 3 | > |λ 1 | ≥ |λ 2 | and the LED contours corresponds to discs perpendicular to the bond paths.…”

Section: The Localized Electrons Detector Led Functionmentioning

confidence: 99%

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Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

Aray

2017

AIP Advances

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The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules. At 10% tensile strain, this monolayer become metallic. It was found that for less than 6.5% of applied stress, the same atomic structure of the equilibrium geometry (0% strain) is maintained; while over 6.5% strain induces a transformation to a structure where the sulfur atoms placed on the top and bottom layer form S2 groups. The localized electron detector function shows the presence of zones of highly electron delocalization extending throughout the Mo central layer. For less than 10% tensile strain, these zones comprise the BCPs and the remainder CPs in separates regions of the space; while for the structures beyond 10% strain, all the critical points are involved in a region of highly delocalized electrons that extends throughout the material. This dissimilar electron localization pattern is like to that previously reported for semiconductors such as Ge bulk and metallic systems such as transition metals bulk.

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Section: Introductionsupporting

confidence: 76%

Section: The Localized Electrons Detector Led Functionmentioning

confidence: 99%

Section: The Localized Electrons Detector Led Functionmentioning

confidence: 99%

See 1 more Smart Citation

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

Aray

2017

AIP Advances

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“…We introduced a scale function dependent on the local density to identify localized electrons and further decompose the total density into localized and Recent studies probing the relation between density distributions and bonding properties could prove useful. 79,80 Moreover, the models to describe the localized, interaction, and delocalized kinetic energies are also flexible and improvable. The optimal scale function parameter m and the coordination number (c.n.)…”

Section: Discussionmentioning

confidence: 99%

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

Xia

Carter

2012

Phys. Rev. B

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We propose a density decomposition scheme using a Wang-Govind-Carter (WGC)-based kinetic energy density functional (KEDF) to accurately and efficiently simulate various covalently bonded molecules and materials within orbital free (OF) density functional theory (DFT). By using a local, density-dependent scale function, the total density is decomposed into a highly localized density within covalent bond regions and a flattened delocalized density, with the former described by semilocal KEDFs and the latter treated by the WGC KEDF. The new model predicts reasonable equilibrium volumes, bulk moduli, and phase ordering energies for various semiconductors compared to Kohn-Sham (KS) DFT benchmarks. The decomposition formalism greatly improves numerical stability and accuracy while retaining computational speed compared to simply applying the original WGC KEDF to covalent materials. The surface energy of Si (100) and various diatomic molecule properties can be stably calculated and also agree well with KSDFT benchmarks. This linear scaling, computationally efficient, density-partitioned/multi-KEDF scheme opens the door to large scale simulations of molecules, semiconductors, and insulators with OFDFT.2

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“…Therefore, the different tools have been suggested to locate the regions of electron concentration and depletion. We mention the Laplacian of electron density [37], electron localization function (ELF) [42,43], electron localizability indicator [44,45,46], localized orbital locator [47,48], one-electron potential [49], maximum probability domains [50,51,52], conditional pair density [53], localized electron detector [54,55,56], single exponential decay detector [57,58], information-theoretic ELF [59], steric [60] and Pauli [61] potentials and phasespace Fisher information density [62]. These descriptors play nowadays an important role in the chemical bonding analysis despite some their drawbacks.…”

Section: Introductionmentioning

confidence: 99%

Bonding in molecular crystals from the local electronic pressure viewpoint

2015

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The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is approximately expressed in terms of the experimental electron density and its derivatives using the density functional formalism and is applied to identify the bonding features in benzene, formamide and chromium hexacarbonyl. We established how the spatial regions of compression and stretching of the electron fluid in these solids reflect the typical features of chemical bonds of different types. Thus, the internal electronic pressure can serve as a bonding descriptor, which has a clear physical meaning and reveals the specific features of variety of the chemical bonds expressing them in terms of the electron density.

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A localized electrons detector for atomic and molecular systems

Cited by 44 publications

References 30 publications

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

Bonding in molecular crystals from the local electronic pressure viewpoint

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