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Electron density

About: Electron density is a(n) research topic. Over the lifetime, 20009 publication(s) have been published within this topic receiving 401036 citation(s). more


Open access
17 Jun 1964-
Topics: Electron density (55%), Jellium (52%), Atomic electron transition (51%) more

28,969 Citations

Open accessJournal ArticleDOI: 10.1103/PHYSREVLETT.115.036402
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. more

Topics: Electron density (52%)

1,447 Citations

Journal ArticleDOI: 10.1021/JP981794V
Richard F. W. Bader1Institutions (1)
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... more

Topics: Virial coefficient (60%), Virial theorem (57%), Potential energy (52%) more

1,234 Citations

Journal ArticleDOI: 10.1016/S0009-2614(97)01206-2
Dmitri N. Laikov1Institutions (1)
Abstract: The most time-consuming step in molecular calculations using approximate density functional theory is the evaluation of Coulomb and exchange-correlation terms. We investigate the possibility of fast and sufficiently accurate evaluation of both terms using the expansion of molecular electronic density in atom-centered auxiliary basis sets. Such an approach is shown to be about an order of magnitude faster than usual approaches in which only Coulomb terms are treated using the approximated density. Test calculations suggest that auxiliary basis sets of moderate size are sufficient to achieve good accuracy of molecular properties such as geometries and reaction energies. more

1,210 Citations

Journal ArticleDOI: 10.1063/1.1501133
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 more

Topics: Molecular orbital (51%), Electron density (51%)

1,141 Citations

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Topic's top 5 most impactful authors

Vladimir G. Tsirelson

60 papers, 1.9K citations

Norman H. March

42 papers, 718 citations

Kiichiro Uchino

29 papers, 516 citations

Ken W. West

28 papers, 1.2K citations

van der Jjam Joost Mullen

27 papers, 784 citations

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