TY - JOUR
T1 - Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection
AU - Vuckovic, Stefan
AU - Gori-Giorgi, Paola
AU - Della Sala, Fabio
AU - Fabiano, Eduardo
PY - 2018/6/7
Y1 - 2018/6/7
N2 - Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.
AB - Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.
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U2 - 10.1021/acs.jpclett.8b01054
DO - 10.1021/acs.jpclett.8b01054
M3 - Article
AN - SCOPUS:85047570095
VL - 9
SP - 3137
EP - 3142
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 11
ER -