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Combining quantum and classical density functional theory for ion-electron mixtures

A. A. Louis·H. Xu·J. A. Anta
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Abstract

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's quantum hypernetted chain approximation, which we derive within a DFT formulation. We also sketch out how to apply the DFT formulation to inhomogeneous electron-ion mixtures, and use this to study the electron distribution at the liquid-solid interface of Al.

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A. A. Louis, H. Xu, J. A. Anta. 2001-10-18. Combining quantum and classical density functional theory for ion-electron mixtures. https://doi.org/10.1016/s0022-3093(02)01650-2

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