scholarly journals Surface electron density models for accurateab initiomolecular dynamics with electronic friction

2016 ◽  
Vol 93 (24) ◽  
Author(s):  
D. Novko ◽  
M. Blanco-Rey ◽  
M. Alducin ◽  
J. I. Juaristi
Keyword(s):  
Electron Density ◽  
Surface Electron

The dependence of the hyperfine interaction on the cellular potential in Na and K. II

1969 ◽  
Vol 47 (13) ◽  
pp. 1331-1336 ◽  
Author(s):  
R. A. Moore ◽  
S. H. Vosko
Keyword(s):  
Fermi Surface ◽  
Electron Density ◽  
Wave Functions ◽  
Electron Wave ◽  
Surface Electron ◽  
Conduction Electrons ◽  
Hartree Fock ◽  
A Value ◽  
Dependent Potential ◽  
Conduction Electron Density

The dependence of the Fermi surface electron wave functions in Na and K on (i) an L-dependent effective local cellular potential constructed to simulate Hartree-Fock theory and (ii) the inclusion of the Hartree field due to the conduction electrons in the cellular potential is investigated. All calculations are performed using the Wigner–Seitz spherical cellular approximation and the Schrödinger equation is solved by the Kohn variational method. It is found that to ensure a value of the Fermi surface electron density at the nucleus accurate to ~5%, it is necessary to use the L-dependent potential along with the Hartree field due to a realistic conduction electron density.

The dependence of the hyperfine interaction on the cellular potential in Li, Na, and K

1968 ◽  
Vol 46 (12) ◽  
pp. 1425-1434 ◽  
Author(s):  
R. A. Moore ◽  
S. H. Vosko
Keyword(s):  
Wave Function ◽  
Variational Method ◽  
Fermi Surface ◽  
Hyperfine Interaction ◽  
Electron Density ◽  
Electron Wave Function ◽  
Electron Wave ◽  
Surface Electron ◽  
Conduction Electrons ◽  
Hartree Fock

The effect of including the Hartree field due to the conduction electrons in the cellular potential on the Fermi surface electron wave function is investigated. It is found that the Fermi surface electron density at the nucleus is reduced by 10% to 20% by including this term. Also, an L dependent effective local potential constructed to simulate Hartree–Fock theory is calculated and applied to Li. All calculations are performed using the Wigner–Seitz spherical cellular approximation, and the Schrödinger equation is solved by the Kohn (1954) variational method.

Sign in / Sign up

Export Citation Format

Share Document