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Self-Consistent Range-Separated Density-Functional Theory with Second-Order Perturbative Correction via the Optimized-Effective-Potential Method
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DOI：10.1021/acs.jctc.9b00807.png)
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摘要
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We extend the range-separated double-hybrid RSH+MP2 method (Angyan, J. G.; et al. Phys. Rev. A2005, 72, 012510), combining long-range HF exchange and MP2 correlation with a short-range density functional to a fully self-consistent version using the optimized-effective-potential technique in which the orbitals are obtained from a local potential including the long-range HF and MP2 contributions. We test this approach, that we name RS-OEP2, on a set of small closed-shell atoms and molecules. For the commonly used value of the range-separation parameter mu = 0.5 bohr(-1), we find that self-consistency does not seem to bring any improvement for total energies, ionization potentials, and electronic affinities. However, contrary to the non-self-consistent RSH+MP2 method, the present RS-OEP2 method gives a LUMO energy which physically corresponds to a neutral excitation energy and gives local exchange-correlation potentials which are reasonably good approximations to the corresponding Kohn-Sham quantities. At a finer scale, we find that RS-OEP2 gives largely inaccurate correlation potentials and correlated densities, which points to the need of further improvement of this type of range-separated double hybrids.
Keyword:
EXCHANGE-CORRELATION POTENTIALS
BASIS-SETS
FRACTIONAL-CHARGE
GAS
APPROXIMATIONS
COMBINATION
MOLECULES
ENERGY
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期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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Local-spin-density functional for multideterminant density functional theory.png)
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