Literature DB >> 24588144

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

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


  1 in total

1.  A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization.

Authors:  TongIl Kim; ChungIl Ri; HakSung Yun; RyongNam An; GwangBok Han; SungIl Chae; GyongNam Kim; GwangChol Jong; Yung Jon
Journal:  Sci Rep       Date:  2019-12-30       Impact factor: 4.379

  1 in total

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