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Electron density
About: Electron density is a research topic. Over the lifetime, 20009 publications have been published within this topic receiving 401036 citations.
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TL;DR: In this article, the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta GGA can, was proposed.
Abstract: The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can. It is also exact or nearly exact for a set of "appropriate norms," including rare-gas atoms and nonbonded interactions. This strongly constrained and appropriately normed meta-GGA achieves remarkable accuracy for systems where the exact exchange-correlation hole is localized near its electron, and especially for lattice constants and weak interactions.
2,209 citations
TL;DR: In this paper, the Ehrenfest force acting on an element of ρ(r) and the virial field that determines its potential energy are obtained from equations of motion for the electronic momentum and virial operators, respectively.
Abstract: The quantum mechanics of proper open systems yields the physics that governs the local behavior of the electron density, ρ(r). The Ehrenfest force F(r) acting on an element of ρ(r) and the virial field ν(r) that determine its potential energy are obtained from equations of motion for the electronic momentum and virial operators, respectively. Each is represented by a “dressed” density, a distribution in real space that results from replacing the property in question for a single electron with a corresponding density that describes its average interaction with all of the remaining particles in the system. All bond paths, lines of maximum density linking neighboring nuclei in a system in stable electrostatic equilibrium, have a common physical origin in terms of F(r) and ν(r), regardless of the nature of the interaction. Each is homeomorphically mirrored by a virial path, a line of maximally negative potential energy density linking the same nuclei. The presence of a bond path and its associated virial path...
1,403 citations
TL;DR: In this paper, the topological and energetic properties of the electron density distribution ρ(r) of isolated pairwise H⋯F interaction have been theoretically calculated at several geometries and represented against the corresponding internuclear distances.
Abstract: The topological and energetic properties of the electron density distribution ρ(r) of the isolated pairwise H⋯F interaction have been theoretically calculated at several geometries (0.8
1,395 citations
TL;DR: In this article, the authors investigated the possibility of fast and sufficiently accurate evaluation of Coulomb and exchange correlation terms using the expansion of molecular electronic density in atom-centered auxiliary basis sets, which is shown to be about an order of magnitude faster than usual approaches in which only Coulomb terms are treated using the approximated density.
1,287 citations