Correlation entropy of the H2 molecule

Gersdorf, Peter; John, W.; Perdew, John P.; Ziesche, P.

doi:10.1002/(sici)1097-461x(1997)61:6<935::aid-qua6>3.0.co;2-x

Cited by 64 publications

(59 citation statements)

References 22 publications

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“…[20][21][22][23] Differentiating E c,λ in Eq. (2) and the corresponding expression for E c,λ /λ with respect to λ, we obtain, respectively, the two expressions…”

Section: An Alternative Representation Of the Correlation Energymentioning

confidence: 99%

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Teale

Helgaker

Savin

2015

J Chinese Chemical Soc

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The adiabatic-connection framework has been widely used to explore the properties of the correlation energy in density-functional theory. The integrand in this formula may be expressed in terms of the electron-electron interactions directly, involving intrinsically two-particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one-particle quantities. In this work, we explore this alternative representation for the correlation energy and highlight some of its potential for the construction of new density functional approximations. The kineticenergy based integrand is effective in concentrating static correlation effects to the low interaction strength regime and approaches zero asymptotically, offering interesting new possibilities for modelling the correlation energy in density-functional theory.2

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“…[20][21][22][23] Differentiating E c,λ in Eq. (2) and the corresponding expression for E c,λ /λ with respect to λ, we obtain, respectively, the two expressions…”

Section: An Alternative Representation Of the Correlation Energymentioning

confidence: 99%

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Teale

Helgaker

Savin

2015

J Chinese Chemical Soc

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“…Our main aim in this Section is to show that entanglement can be interpreted as a measure of the electron correlation [25], [26], [27]. Entanglement, in fact, is a physical observable directly measurable by the von Neumann entropy of the system.…”

Section: Entanglement As a Measurement Of Electron Correlationmentioning

confidence: 99%

Entanglement of electrons in interacting molecules

et al. 2007

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Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels or to accelerate some quantum processes as, for example, the factorization in Shor's Algorithm. Moreover, entanglement is a physical observable directly measured by the von Neumann entropy of the system. We have used this concept in order to give a physical meaning to the electron correlation energy in systems of interacting electrons. The electronic correlation is not directly observable, since it is defined as the difference between the exact ground state energy of the many-electrons Schrödinger equation and the Hartree-Fock energy. We have calculated the correlation energy and compared with the entanglement, as functions of the nucleus-nucleus separation using, for the hydrogen molecule, the Configuration Interaction method. Then, in the same spirit, we have analyzed a dimer of ethylene, which represents the simplest organic conjugate system, changing the relative orientation and distance of the molecules, in order to obtain the configuration corresponding to maximum entanglement.

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“…Покажем теперь, что зацепление можно рассматривать в качестве меры корреля-ции электронов [26]- [28]. Зацепление представляет собой физическую наблюдаемую, которую можно непосредственно измерить как фон неймановскую энтропию систе-мы.…”

Section: зацепление как мера корреляции электроновunclassified

Зацепление Электронов Во Взаимодействующих Молекулах

Maiolo¹,

Sala²,

Martina³

et al. 2007

ТМФ

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Концепция квантового зацепления используется для придания физическо-го значения энергии корреляции электронов в системах с взаимодействующи-ми электронами. Электронные корреляции не могут наблюдаться непосред-ственно, они определяются как разность между точной энергией основного со-стояния многоэлектронного уравнения Шредингера и энергией Хартри-Фока. Корреляционная энергия вычисляется с помощью метода конфигурационных взаимодействий для молекулы водорода, и полученный результат сравнивает-ся с зацеплением как функцией от расстояния между ядрами. В том же духе производится анализ димера этилена, который представляет собой простейшее органическое соединение, путем изменения взаимной ориентации и расстояния между молекулами, что позволяет найти конфигурацию, отвечающую макси-мальному зацеплению.Ключевые слова: зацепление, энергия корреляции электронов, взаимодействующие молекулы.

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Correlation entropy of the H2 molecule

Cited by 64 publications

References 22 publications

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Entanglement of electrons in interacting molecules

Зацепление Электронов Во Взаимодействующих Молекулах

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