Treatment of Coulomb interactions in Hartree-Fock calculations of periodic systems

1983 ◽  
Vol 28 (10) ◽  
pp. 5781-5792 ◽  
Author(s):  
R. Dovesi ◽  
C. Pisani ◽  
C. Roetti ◽  
V. R. Saunders
Keyword(s):  
Periodic Systems ◽  
Coulomb Interactions ◽  
Hartree Fock

scholarly journals Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems

1988 ◽  
Vol 92 (4) ◽  
pp. 909-913 ◽  
Author(s):  
M. Causa ◽  
R. Dovesi ◽  
R. Orlando ◽  
Cesare Pisani ◽  
V. R. Saunders
Keyword(s):  
Exchange Interactions ◽  
Periodic Systems ◽  
Hartree Fock

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

2006 ◽  
Vol 125 (10) ◽  
pp. 104103 ◽  
Author(s):  
Artur F. Izmaylov ◽  
Gustavo E. Scuseria ◽  
Michael J. Frisch
Keyword(s):  
Short Range ◽  
Periodic Systems ◽  
Large Molecules ◽  
Hartree Fock

scholarly journals Spin-dependent transport through magnetic nanojunctions

Open Physics ◽  
2006 ◽  
Vol 4 (1) ◽  
pp. 30-41 ◽  
Author(s):  
Kamil Walczak ◽  
Gloria Platero
Keyword(s):  
Nonlinear Response ◽  
Broad Band ◽  
Coulomb Interactions ◽  
Band Theory ◽  
Hartree Fock ◽  
Ferromagnetic Electrodes ◽  
Linear Response Regime ◽  
Spin Dependent Transport ◽  
Dependent Transport ◽  
Non Equilibrium Green’S Function

AbstractCoherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of atomic nanowire which is connected to ferromagnetic electrodes. The molecule itself is described with the help of Hubbard model (Coulomb interactions are treated by means of the Hartree-Fock approximation), while the coupling to the electrodes is modeled through the use of a broad-band theory. It was shown that magnetoresistance varies periodically with increasing length of the atomic wire (in the linear response regime) and oscillates with increasing bias voltage (in the nonlinear response regime). Since the TMR effect for analyzed structures is predicted to be large (tens of percent), these junctions seem to be suitable for application as magnetoresistive elements in future electronic circuits.

A Hartree-Fock approach to electronic structure of non-periodic systems

1985 ◽  
Vol 72 (2-3) ◽  
pp. 181-189 ◽  
Author(s):  
R. Barrio ◽  
J. Tagüeña-Martínez ◽  
E. Martínez ◽  
Félix Ynduráin
Keyword(s):  
Electronic Structure ◽  
Periodic Systems ◽  
Hartree Fock
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