arXivDaily arXiv每日学术速递 周一至周五更新
北美退伍军人节(Veterans Day),12 日无更新
arXiv quant-ph/0701081quant-ph
收藏

分子体系中的量子纠缠与电子关联

Quantum Entanglement and Electron Correlation in Molecular Systems

Hefeng Wang, Sabre Kais

摘要:

研究了量子化学计算中量子纠缠与电子关联的关系。证明了Hartree-Fock(HF)波函数不违反Bell不等式,因而不纠缠,而组态相互作用(CI)波函数违反Bell不等式,因而纠缠.纠缠度与电子相关性有关,可以作为量子化学计算中电子相关性的替代度量。作为一个例子,我们显示的H $_2$分子的纠缠度的计算,以及它是如何与系统的电子关联,这是准确的和HF能量之间的差异。

英文摘要:

We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the configuration interaction (CI) wave function is entangled since it violates Bell's inequality. Entanglement is related to electron correlation and might be used as an alternative measure of the electron correlation in quantum chemistry calculations. As an example we show the calculations of entanglement for the H$_2$ molecule and how it is related to electron correlation of the system, which is the difference between the exact and the HF energies.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑