V2EX correlation energy

Correlation Energy

定义 Definition

Correlation energy(相关能/关联能)指在量子化学与多体物理中,由电子电子瞬时相互作用(电子相关)带来的能量修正。通常定义为:
相关能 = 精确(或更高水平)基态能量 HartreeFock(HF)能量
它反映了HF方法因把电子运动近似为“平均场”而遗漏的那部分能量。(在不同领域与语境中也可能有更细的定义差异。)

发音 Pronunciation (IPA)

/krlen nrdi/

例句 Examples

Correlation energy is the difference between the exact energy and the HartreeFock energy.
相关能是精确能量与HartreeFock 能量之间的差值。

To obtain reliable reaction barriers, the calculation must recover a large fraction of the correlation energy using methods like MP2 or coupled cluster.
为了得到可靠的反应势垒,计算必须用 MP2 或耦合簇等方法找回相当比例的相关能。

词源 Etymology

correlation源自拉丁语 correlatio(“相互关系、相互联系”),在物理与化学中引申为“粒子之间运动的关联性”;energy源自希腊语 energeia(“活动、作用”)。合起来的correlation energy字面即“由(粒子/电子)关联造成的能量”,在量子化学中特指电子相关引起的能量校正

相关词 Related Words

文献与作品 Literary / Notable Works

  • Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory(Szabo & Ostlund)
  • Molecular Electronic-Structure Theory(Helgaker, Jrgensen & Olsen)
  • Quantum Chemistry(Ira N. Levine)
  • Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory(Shavitt & Bartlett)
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