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Combining quantum and classical density functional theory for ion-electron mixtures | | A.A. Louis
; H. Xu
; J.A. Anta
; | | Date: |
18 Oct 2001 | | Journal: | J. Non-Cryst. Solids 312-314C, 60 (2002) DOI: 10.1016/S0022-3093(02)01650-2 | | Subject: | Materials Science; Statistical Mechanics | cond-mat.mtrl-sci cond-mat.stat-mech | | 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. | | Source: | arXiv, cond-mat/0110386 | | Services: | Forum | Review | PDF | Favorites | |
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