| Literature DB >> 24588144 |
Yu Liu1, Jianzhong Wu1.
Abstract
Efficient and accurate prediction of the correlation functions of uniform electron gases is of great importance for both practical and theoretical applications. This paper presents a bridge-functional-based classical mapping method for calculating the correlation functions of uniform spin-unpolarized electron gases at finite temperature. The bridge functional is formulated by following Rosenfeld's universality ansatz in combination with the modified fundamental measure theory. The theoretical predictions are in good agreement with recent quantum Monte Carlo results but with negligible computational cost, and the accuracy is better than a previous attempt based on the hypernetted-chain approximation. We find that the classical mapping method is most accurate if the effective mass of electrons increases as the density falls.Year: 2014 PMID: 24588144 DOI: 10.1063/1.4865935
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488