Entanglement as measure of electron–electron correlation in quantum chemistry calculations
نویسندگان
چکیده
منابع مشابه
Entanglement as measure of electron–electron correlation in quantum chemistry calculations
In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree–Fock limit energy and the exact solution of the nonrelativistic Schrödinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quant...
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Electron–electron correlation in quantum chemistry calculations can be analysed in terms of entanglement between electrons. Two exactly solvable models: two fixed spin-1/2 particles and two-electron two-site Hubbard model are used to define and discuss the entanglement as a function of the system parameters. Ab initio configuration interaction calculation for entanglement is presented for the H...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2005
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2005.07.045