Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 11, Pages 3137-3142Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01054
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Funding
- Netherlands Organization for Scientific Research (NWO) through an ECHO grant [717.013.004]
- European Research Council [648932]
- European Research Council (ERC) [648932] Funding Source: European Research Council (ERC)
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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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