Web Release Date: January 25,
Separation of 
and 
Energies
Departamento de Quimica, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 Mexico D.F. 07000, Mexico
Received: September 25, 2004
In Final Form: November 17, 2004
Abstract:
This work presents an all-electron density functional theory implementation of the separation of and
energies. On the basis of the separation of the electronic density, 
, into and parts, an ansatz for the
separation of the exchange-correlation energy is proposed. The behavior of the and energy parts in benzene
is investigated under different distortions. The effect of local and nonlocal functionals on the separation of
the exchange-correlation energy is studied, too.
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