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Title: A bridge-functional-based classical mapping method for predicting the correlation functions of uniform electron gases at finite temperature

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.
Authors:
;  [1]
  1. Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, California 92521 (United States)
Publication Date:
OSTI Identifier:
22255078
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; CORRELATION FUNCTIONS; DENSITY; EFFECTIVE MASS; ELECTRONS; MEASURE THEORY; MONTE CARLO METHOD