期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 131, 期 1, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-011-1069-7
关键词
Uniform electron gas; Homogeneous electron gas; Jellium; Density functional theory
资金
- Australian Research Council [DP0771978, DP0984806, DP1094170]
- National Computational Infrastructure (NCI)
We show that the traditional concept of the uniform electron gas (UEG)-a homogeneous system of finite density, consisting of an infinite number of electrons in an infinite volume-is inadequate to model the UEGs that arise in finite systems. We argue that, in general, a UEG is characterized by at least two parameters, viz. the usual one-electron density parameter rho and a new two-electron parameter eta. We outline a systematic strategy to determine a new density functional E (rho, eta) across the spectrum of possible rho and eta values.
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