Combining quantum and classical density functional theory for ion-electron mixtures
材料科学
2007-05-23 v1 统计力学
摘要
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.
关键词
引用
@article{arxiv.cond-mat/0110386,
title = {Combining quantum and classical density functional theory for ion-electron mixtures},
author = {A. A. Louis and H. Xu and J. A. Anta},
journal= {arXiv preprint arXiv:cond-mat/0110386},
year = {2007}
}
备注
to be published in J. Non-Cryst. Solids, LAM 11 special issue