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

A. A. Louis; H. Xu

سند علمی

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

A. A. Louis, H. Xu

چکیده

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. 2002 Published by Elsevier Science B.V. PACS: 71.22.+i; 61.10.-i; 61.20.Gy; 61.12.Bt

اسناد مشابه

Combining quantum and classical density functional theory for ion–electron mixtures
مقاله‌ی دسترسی آزاد۲۰۰۲Journal of Non-Crystalline SolidsA.A.Louis, H.Xu, J.A.Anta
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Density functional theory for inhomogeneous mixtures of polymeric fluids
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Combining quantum and classical density functional theory for ion–electron mixtures

چکیده

اسناد مشابه

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

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules within the SAFT-VR approach

2 Application of time - dependent density - functional theory to electron - ion coupling in ethylene

A ug 2 00 3 Application of time - dependent density - functional theory to electron - ion coupling in ethylene

Application of time-dependent density functional theory to electron-vibration coupling in benzene

Density functional theory for inhomogeneous mixtures of polymeric fluids