Results 1 to 10 of about 1,981,475 (305)

Visualization of electronic density [PDF]

open access: yesComputer Physics Communications, 2015
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials.
Adham Hashibon   +6 more
openaire   +2 more sources

Electron Wavefunctions and Densities for Atoms [PDF]

open access: yesAnnales Henri Poincaré, 2001
With a special `Ansatz' we analyse the regularity properties of atomic electron wavefunctions and electron densities. In particular we prove an a priori estimate, $\sup_{y\in B(x,R)}|\nabla\psi(y)| \leq C(R) \sup_{y\in B(x,2R)}|\psi(y)|$ and obtain for the spherically averaged electron density, $\widetilde\rho(r)$, that $\widetilde\rho''(0)$ exists and
Hoffmann-Ostenhof, Maria   +2 more
openaire   +5 more sources

Electron densities in planetary nebulae [PDF]

open access: yesThe Astrophysical Journal, 1989
A large sample of forbidden lines -[O II], [S II], [Ar IV], and [N I]- have been analyzed to obtain electron densities for 134 planetary nebulae.
L. Stanghellini, James B. Kaler
openaire   +3 more sources

Pseudopotentials from electron density [PDF]

open access: yesPhysical Review A, 1996
A method is introduced that allows the construction of pseudopotentials in the density-functional theory. This method is based on a procedure worked out by one of the authors [J. Phys. B 26, 43 (1993); Philos. Mag. B 69, 779 (1994)] for determining Kohn-Sham potentials, one-electron orbitals, and energies from the electron density.
Nagy, Ágnes, Andrejkovics, István
openaire   +2 more sources

The electron density of Saturn's magnetosphere [PDF]

open access: yesAnnales Geophysicae, 2009
Abstract. We have investigated statistically the electron density below 5 cm−3 in the magnetosphere of Saturn (7–80 RS, Saturn radii) using 44 orbits of the floating potential data from the RPWS Langmuir probe (LP) onboard Cassini. The density distribution shows a clear dependence on the distance from the Saturnian rotation axis (√X2+Y2) as well as on ...
Morooka, M.W.   +11 more
openaire   +5 more sources

Analyticity of the density of electronic wavefunctions

open access: yesArkiv för matematik, 2004
19 ...
Fournais, Søren   +3 more
openaire   +9 more sources

The electron density distribution in CN−, LiCN and LiNC. The use of minimal and extended basis set SCF calculations [PDF]

open access: yes, 1977
Electron density maps are reported for the CN−ion and the LiCN and LiNC molecules, calculated from molecular wave-functions near the Hartree-Fock limit. The electron density distribution derived from CNDO/ 2 wavefunctions does not resemble the ab initio ...
Bats, J.W., Feil, D.
core   +2 more sources

Appropriate constraints for variational optimization of electronic density matrices and electron densities [PDF]

open access: yesProceedings of the National Academy of Sciences, 1982
Euler equations characteristic of the electronic reduced density matrix have previously been obtained by minimizing an energy functional subject to trace constraints 〈 P K 〉 = N , in which N is the number of particles.
openaire   +2 more sources

Electron density in the magnetosphere [PDF]

open access: yesJournal of Geophysical Research: Space Physics, 2004
Observations of the electron density ne based on measurement of the upper hybrid resonance frequency by the Polar spacecraft Plasma Wave Instrument (PWI) are available for March 1996 to September 1997, during which time the Polar orbit sampled all MLT values three times.
S. L. Young   +4 more
openaire   +2 more sources

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