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Quantum Entanglement and Electron-Correlation in Molecular Systems

机译:分子系统中的量子纠缠与电子相关

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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,and thus is not entangled,whereas 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 H2 molecule and how it correlates with the traditional electron correlation,which is the difference between the exact and the HF energies.
机译:我们在量子化学计算中研究了量子纠缠与电子相关性之间的关系。我们证明了Hartree-Fock(HF)波函数没有违反贝尔的不等式,因此没有纠缠,而配置相互作用(CI)波函数却被纠缠了纠缠与电子相关性有关,在量子化学计算中可以用作电子相关性的一种替代度量。例如,我们展示了H2分子的纠缠计算及其与传统电子的相关性。相关性,这是确切的能量与HF能量之差。

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