Combining long-range configuration interaction with short-range density functionals

Leininger, Thierry; Stoll, Hermann; Werner, Hans‐Joachim; Savin, Andreas

doi:10.1016/s0009-2614(97)00758-6

Cited by 752 publications

(683 citation statements)

References 17 publications

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“…The ground state spin configuration was used for both neutral atoms and ions. Tuning was carried out using a range-separated [40][41][42][43][44][45][46][47] form of B3LYP, [48][49][50][51][52] denoted LC-B3LYP using the notation of Ref. 43, with the fraction of exact exchange varying from 0 to 100 % (i.e., α = 0, β = 1) at a rate defined by the range-separation parameter µ.…”

Section: Assessment Of Tuning Methodsmentioning

confidence: 99%

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Gledhill

Peach

Tozer

2013

J. Chem. Theory Comput.

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Section: Assessment Of Tuning Methodsmentioning

confidence: 99%

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Gledhill

Peach

Tozer

2013

J. Chem. Theory Comput.

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“…Finally it should be remarked the strong connection between DH and Range Separated Approaches (RSH). In these latter, the two-electron Coulomb interaction, 1/r 12 , is separated into a long and a short part [38]. 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].…”

Section: Theoretical Framework 21 Generalities: Acm and Associated Fmentioning

confidence: 99%

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Sancho‐García

Adamo

2013

Phys. Chem. Chem. Phys.

109

108

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We review in this Perspective why and how double-hybrid density functionals have become new leading actors in the field of computational chemistry, thanks to the combination of an unprecedented accuracy together with large robustness and reliability. Similarly to their predecessors, the widely employed hybrid density functionals, they are rooted on the Adiabatic Connection Method from which they emerge in a natural way. We present recent achievements concerning applications to chemical systems of the most interest, and current extensions to deal with challenging issues such as non-covalent interactions and excitation energies. These promising methods, despite a slightly higher computational cost than other typical density-based models, are called to play a key role in the near future and can thus pave the way towards new discoveries or advances.2

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“…This separation is controlled by the parameter . In previous studies [11][12][13], the error function has been used to define the long-range interaction v ee,erf ͑r͒ ϭ erf͑ r͒ r ,…”

Section: Introductionmentioning

confidence: 99%

Short‐range exchange‐correlation energy of a uniform electron gas with modified electron–electron interaction

Toulouse

Savin

Flad

2004

Int J of Quantum Chemistry

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131

158

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ABSTRACT:We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the shortrange exchange functionals are calculated analytically, coupled-cluster and Fermihypernetted-chain calculations are carried out for the correlation energy and the results are fitted to an analytical parametrization. These data enable us to construct the local density approximation corresponding to these modified interactions.

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Combining long-range configuration interaction with short-range density functionals

Cited by 752 publications

References 17 publications

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Short‐range exchange‐correlation energy of a uniform electron gas with modified electron–electron interaction

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