论文标题
与扫描密度功能的对称破裂描述了单线碳二聚体的强相关性
Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
论文作者
论文摘要
扫描(严格约束且适当的规范)元化梯度近似(meta-gga),它满足了元gga可以满足的所有17个确切约束,准确地描述了通常相关的平衡键。随着对称性的破坏,它还准确地描述了某些SD平衡键,这些键密切相关。尽管SP平衡键几乎总是通常相关的,但C2单线基态被称为罕见的SP平衡键相关的罕见情况。早期的工作是在局部旋转密度近似(LSDA),Perdew-Burke-ernzerhof(PBE)GGA(PBE)GGA和扫描元ggGA中计算了分子序列B2,C2,O2和F2的雾化能的早期工作,并且在没有对称性的情况下,只能显示出足够的验证,即可揭示出一个足够的验证,即这项工作表明,旋转对称性在旋转C2中破裂,键在相反的侧面(不是末端)的净上和下旋转密度的外观纠正了这种结合,并更像其他三个分子的扫描雾化雾化 - 能量误差,这表明与先进密度的对称性破坏了强度的功能强大的相关性能够可靠地描述。本文还讨论了对称性破坏的一些一般方面,以及对对称性破坏性的牢固相关性的见解。
The SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, accurately describes equilibrium bonds that are normally correlated. With symmetry breaking, it also accurately describes some sd equilibrium bonds that are strongly correlated. While sp equilibrium bonds are nearly always normally correlated, the C2 singlet ground state is known to be a rare case of strong correlation in an sp equilibrium bond. Earlier work that calculated atomization energies of the molecular sequence B2, C2, O2, and F2 in the local spin density approximation (LSDA), the Perdew-Burke-Ernzerhof (PBE) GGA, and the SCAN meta-GGA, without symmetry breaking in the molecule, found that only SCAN was accurate enough to reveal an anomalous under-binding for C2. This work shows that spin symmetry breaking in singlet C2, the appearance of net up- and down-spin densities on opposite sides (not ends) of the bond, corrects that under-binding, with a small SCAN atomization-energy error more like that of the other three molecules, suggesting that symmetry-breaking with an advanced density functional might reliably describe strong correlation. This article also discusses some general aspects of symmetry breaking, and the insights into strong correlation that symmetry-breaking can bring.