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arXiv 2001-10-18 DOI 10.1016/S0022-3093(02)01650-2 0 views

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

Louis, A. A. · Xu, H. · Anta, J. A.

Original · EN

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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