Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be2, Mg2, and Ca2

Emmanuel Fromager, Renzo Cimiraglia, Hans Jørgen Aagaard Jensen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state perturbation theory (sc-NEVPT2). The huge advantage of the sc-NEVPT2 approach is that the density is unchanged through first order due to a generalized-Brillouin-type theorem so that the computationally cumbersome self-consistency contribution of short-range DFT to the second-order energy correction equals zero. The method yields very promising results for the van der Waals systems Be2, Mg2, and Ca2; including the multireference system Be2.

OriginalsprogEngelsk
TidsskriftPhysical Review A
Vol/bind81
Udgave nummer024502
Antal sider4
ISSN2469-9926
DOI
StatusUdgivet - 2010

Emneord

  • srDFT
  • MR-PT
  • Be2
  • Mg2
  • Ca2

Citer dette

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abstract = "A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state perturbation theory (sc-NEVPT2). The huge advantage of the sc-NEVPT2 approach is that the density is unchanged through first order due to a generalized-Brillouin-type theorem so that the computationally cumbersome self-consistency contribution of short-range DFT to the second-order energy correction equals zero. The method yields very promising results for the van der Waals systems Be2, Mg2, and Ca2; including the multireference system Be2.",
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author = "Emmanuel Fromager and Renzo Cimiraglia and Jensen, {Hans J{\o}rgen Aagaard}",
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Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be2, Mg2, and Ca2. / Fromager, Emmanuel; Cimiraglia, Renzo; Jensen, Hans Jørgen Aagaard.

I: Physical Review A, Bind 81, Nr. 024502, 2010.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be2, Mg2, and Ca2

AU - Fromager, Emmanuel

AU - Cimiraglia, Renzo

AU - Jensen, Hans Jørgen Aagaard

PY - 2010

Y1 - 2010

N2 - A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state perturbation theory (sc-NEVPT2). The huge advantage of the sc-NEVPT2 approach is that the density is unchanged through first order due to a generalized-Brillouin-type theorem so that the computationally cumbersome self-consistency contribution of short-range DFT to the second-order energy correction equals zero. The method yields very promising results for the van der Waals systems Be2, Mg2, and Ca2; including the multireference system Be2.

AB - A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state perturbation theory (sc-NEVPT2). The huge advantage of the sc-NEVPT2 approach is that the density is unchanged through first order due to a generalized-Brillouin-type theorem so that the computationally cumbersome self-consistency contribution of short-range DFT to the second-order energy correction equals zero. The method yields very promising results for the van der Waals systems Be2, Mg2, and Ca2; including the multireference system Be2.

KW - srDFT

KW - MR-PT

KW - Be2

KW - Mg2

KW - Ca2

U2 - 10.1103/PhysRevA.81.024502

DO - 10.1103/PhysRevA.81.024502

M3 - Journal article

VL - 81

JO - Physical Review A (Atomic, Molecular and Optical Physics)

JF - Physical Review A (Atomic, Molecular and Optical Physics)

SN - 2469-9926

IS - 024502

ER -