V2EX configuration interaction

Configuration Interaction

定义 Definition

组态相互作用(CI):量子化学/量子物理中的一种电子结构计算方法,用多个电子组态(通常用斯莱特行列式表示)的线性组合来近似体系的波函数,从而更好地描述电子相关(超出哈特里福克单一组态的近似)。常见有 CIS(单激发)、CISD(单/双激发)、以及 Full CI(全组态相互作用,精确但计算量极大)。

发音 Pronunciation (IPA)

/knfjren ntrkn/

例句 Examples

Configuration interaction improves the accuracy of many quantum chemistry calculations.
组态相互作用能提高许多量子化学计算的准确性。

To capture electron correlation beyond HartreeFock, the study used configuration interaction with single and double excitations, but the cost grew rapidly with the basis set size.
为了描述超越哈特里福克的电子相关,研究采用了包含单、双激发的组态相互作用方法,但其计算成本会随基组大小迅速增长。

词源 Etymology

configuration 源自拉丁语 configurare(“塑、构形”),在物理化学语境里指“电子组态/构型”;interaction 源自拉丁语 inter(“在……之间”)+ agere(“行动”),表示“相互作用”。合起来指不同电子组态在量子力学框架下通过哈密顿量“耦合/混合”,从而共同构成更真实的波函数。

相关词 Related Words

文学与著作中的用例 Literary Works

  • Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory Attila Szabo & Neil S. Ostlund
  • Molecular Electronic-Structure Theory Trygve Helgaker, Poul Jrgensen & Jeppe Olsen
  • Quantum Chemistry Ira N. Levine
  • Methods of Molecular Quantum Mechanics Roy McWeeny
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