Spin-resolved correlations in the warm-dense homogeneous electron gas

Priya Arora, Krishan Kumar and R. K. Moudgil ()
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Priya Arora: Kurukshetra University
Krishan Kumar: Department of Physics
R. K. Moudgil: Kurukshetra University

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 4, 1-9

Abstract: Abstract We have studied spin-resolved correlations in the warm-dense homogeneous electron gas by determining the linear density and spin-density response functions, within the dynamical self-consistent mean-field theory of Singwi et al. The calculated spin-resolved pair-correlation function g σ σ′(r) is compared with the recent restricted path-integral Monte Carlo (RPIMC) simulations due to Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)], while interaction energy E int and exchange-correlation free energy F xc with the RPIMC and very recent ab initio quantum Monte Carlo (QMC) simulations by Dornheim et al. [Phys. Rev. Lett. 117, 156403 (2016)]. g ↑↓(r) is found to be in good agreement with the RPIMC data, while a mismatch is seen in g ↑↑(r) at small r where it becomes somewhat negative. As an interesting result, it is deduced that a non-monotonic T-dependence of g(0) is driven primarily by g ↑↓(0). Our results of E int and F xc exhibit an excellent agreement with the QMC study due to Dornheim et al., which deals with the finite-size correction quite accurately. We observe, however, a visible deviation of E int from the RPIMC data for high densities (~8% at r s = 1). Further, we have extended our study to the fully spin-polarized phase. Again, with the exception of high density region, we find a good agreement of E int with the RPIMC data. This points to the need of settling the problem of finite-size correction in the spin-polarized phase also. Interestingly, we also find that the thermal effects tend to oppose spatial localization as well as spin polarization of electrons.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-70532-y

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