2007
DOI: 10.1063/1.2566459
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On the universality of the long-/short-range separation in multiconfigurational density-functional theory

Abstract: In many cases, the dynamic correlation can be calculated quite accurately and at a fairly low computational cost in Kohn-Sham density-functional theory (KS-DFT), using current standard approximate functionals. However, in general, KS-DFT does not treat static correlation effects (near degeneracy) adequately which, on the other hand, can be described in wave-function theory (WFT), for example, with a multiconfigurational self-consistent field (MCSCF) model. It is therefore of high interest to develop a hybrid m… Show more

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Cited by 189 publications
(300 citation statements)
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References 35 publications
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“…The short-range is usually treated at DFT level, while long-range part can be modeled using a wave-function approach, such as HF [39], MP2 [40] or even more refined post-HF schemes [40][41][42]. In such RSHs, the parameter µ controls the separation between the two parts: for µ = 0 the long-range part vanishes so that a full DFT approach is recovered, while for µ → ∞ the long-range part dominates [43]. Such an approach has been applied to the evaluation of long-range correlation corrections using a perturbation approach where total energy (cf.…”
Section: Theoretical Framework 21 Generalities: Acm and Associated Fmentioning
confidence: 99%
“…The short-range is usually treated at DFT level, while long-range part can be modeled using a wave-function approach, such as HF [39], MP2 [40] or even more refined post-HF schemes [40][41][42]. In such RSHs, the parameter µ controls the separation between the two parts: for µ = 0 the long-range part vanishes so that a full DFT approach is recovered, while for µ → ∞ the long-range part dominates [43]. Such an approach has been applied to the evaluation of long-range correlation corrections using a perturbation approach where total energy (cf.…”
Section: Theoretical Framework 21 Generalities: Acm and Associated Fmentioning
confidence: 99%
“…This fast convergence of the excitation energies with respect to the range-separation parameter is due to the fact that in beryllium, static correlation is important and the multi-configurational character of the wave function is quickly established when the interaction is switched on; see Ref. 47.…”
Section: B Range-separated Adiabatic Connection For the Valence Excimentioning
confidence: 99%
“…Metals in high oxidation states typically require additional ligand orbitals due to the high covalency in the metal-ligand bonds for such compounds. This is a most peculiar problem and results in that a simple compound such as the permanganate ion (MnO 2 4 ) requires a CAS (24,17) space [20] which is beyond reach for most MCSCF codes. In the particular case of MnO 2 4 , using only the valence d-orbitals as active space leads to nonphysical solutions, which display symmetry breaking.…”
Section: Chemical Indicatorsmentioning
confidence: 99%