Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

2008 ◽  
Vol 128 (4) ◽  
pp. 044114 ◽  
Author(s):  
Karin Kiewisch ◽  
Georg Eickerling ◽  
Markus Reiher ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Topological Analysis ◽  
Electron Densities ◽  
Functional Theory

scholarly journals Accurate Calculation of CBED Patterns for 4D STEM Using Electron Densities Calculated by Density Functional Theory.

2018 ◽  
Vol 24 (S1) ◽  
pp. 116-117
Author(s):  
Mark P. Oxley ◽  
Axiel Yael Birenbaum ◽  
Tribhuwan Pandey ◽  
Valentino R. Cooper ◽  
Miaofang Chi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Accurate Calculation ◽  
Electron Densities ◽  
Functional Theory

Study of NO and CO dissociation on the (100) Cu surface using density functional theory and the topological analysis of the electronic density and its Laplacian

1996 ◽  
Vol 74 (6) ◽  
pp. 1014-1020 ◽  
Author(s):  
Yosslen Aray ◽  
Jesús Rodríguez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Good Description ◽  
Topological Analysis ◽  
Molecular Graph ◽  
Electronic Density ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Charge ◽  
Charge Concentration

Molecular orbital ab initio Hartree–Fock, post-Hartree–Fock at the MP2 and QCISD levels, and density functional theory calculations of the dipole moment, the topology of the electronic density, ρ(r), and its Laplacian, [Formula: see text], for CO and NO molecules are reported. The results obtained confirm that density functional methods provide remarkably good electronic properties and a good description of the topology of ρ(r) and [Formula: see text]. The Becke exchange functional with the correlation functional of Lee, Yang, and Parr was used to calculate the electronic density of the (100) Cu surface. Topological analysis of ρ(r) shows that the crystal graph corresponds to square pyramids between the atoms of the top of the surface and the atoms of the second layer The topological analysis of [Formula: see text] shows that the atomic graph of the Cu surface exhibits one (3,−3) local charge concentration surrounded by four (3,+1) local charge depletion points. Additionally, there is a (3,+3) local depletion in the midpoint between each of four contiguous Cu atoms corresponding to the active site for the adsorption of the (3,−3) local charge concentration on the C atom of the CO or the N atom of the NO molecule. The larger value of the [Formula: see text] at the nonbonded charge concentration on the atoms and the geometrical configuration of these critical points favor the interaction of the NO over the CO molecule with the (100) Cu surface. This result is in accord with the known reaction barriers for these molecules. Key words: density functional theory, Laplacian of the electronic density, (100) Cu surface, carbon monoxide, nitrogen monoxide, molecular graph, atomic graph.

scholarly journals Localizing electron density errors in density functional theory

2019 ◽  
Vol 21 (37) ◽  
pp. 20927-20938 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Electron Densities ◽  
Functional Theory ◽  
Chemical Topology ◽  
Molecular Electron ◽  
Quantum Chemical Topology

The accuracy of different density functional approximations is assessed through the use of quantum chemical topology on molecular electron densities.

scholarly journals Highly efficient evaluation of diffusion networks in Li ionic conductors using a 3D-corrugation descriptor

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Arthur France-Lanord ◽  
Ryoji Asahi ◽  
Benoît Leblanc ◽  
Joohwi Lee ◽  
Erich Wimmer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Topological Analysis ◽  
Ion Conductivity ◽  
Three Dimensions ◽  
Ionic Conductors ◽  
Functional Theory ◽  
Highly Efficient ◽  
Li Ion

Abstract A highly efficient computational approach for the screening of Li ion conducting materials is presented and its performance is demonstrated for olivine-type oxides and thiophosphates. The approach is based on a topological analysis of the electrostatic (Coulomb) potential obtained from a single density functional theory calculation augmented by a Born-Mayer-type repulsive term between Li ions and the anions of the material. This 3D-corrugation descriptor enables the automatic determination of diffusion pathways in one, two, and three dimensions and reproduces migration barriers obtained from density functional theory calculations using nudged elastic band method within approximately 0.1 eV. Importantly, it correlates with Li ion conductivity. This approach thus offers an efficient tool for evaluating, ranking, and optimizing materials with high Li-ion conductivity.

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