Exchange, correlation, and the effective mass m* of electrons in two-dimensional layers calculated via a DFT-based classical map

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DOIResolve DOI: http://doi.org/10.1002/qua.24273
AuthorSearch for:
TypeArticle
Journal titleInternational Journal of Quantum Chemistry
ISSN0020-7608
Volume113
Issue6
Pages873879; # of pages: 7
Subject2-D systems; 2D layer; Classical fluids; Correlation energy; DFT-based; Effective mass; Electron fluid; Electron systems; Electronic wave functions; Energy functionals; Exchange-correlations; Fermi-liquid properties; Finite temperatures; G factors; Hartree-fock; Interacting electrons; Kohn shams; Landau-fermi liquids; Pair distribution functions; Pauli exclusion; Quantum Monte Carlo simulations; Quasi particles; D region; Density functional theory; Intelligent systems; Kinetics; Thermodynamics
AbstractDensity functional theory uses the electron density n(r), instead of the electronic wavefunction. We side-step the kinetic energy functional by constructing a thermodynamically equivalent classical map (CM). A classical Coulomb fluid whose zeroth-order pair-distribution function (PDF) g 0(r) that agrees with the quantum g0, and interacting via a "Pauli exclusion potential" reproduces the thermodynamics of the electron fluid, when the classical-fluid temperature Tcf is chosen optimally. This Tcf is chosen so that the correlation energy of the classical fluid is the Kohn-Sham correlation energy. Then, the PDFs of the classical fluid closely agree with the PDFs of the two-dimensional (2D) and 3D uniform electron systems. Can we calculate sensitive Fermi-liquid properties (e.g., quasiparticle mass m*, Landé g-factor) of interacting electrons via this CM? Given the wide interest in the effective mass m* of electrons in 2D layers, we chose the 2D system for this study. Analytical and numerical results are used to define a partially regularized m* valid to logarithmic accuracy in the sense of Landau for the Hartree-Fock (H-F) approximation. The resulting H-F m* decreases linearly with the electron-disk radius rs. The m* including correlation is calculated via a physically transparent formula. This uses the CM of the 2D PDF and its finite-T exchange-correlation free energy Fxc(T). Our results for m* fall well within the results from recent quantum Monte-Carlo simulations at T = 0, and other theoretical and experimental results.
Publication date
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number21270459
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Record identifierb63bfdec-87a1-48a1-8aaf-fe6feef76b6a
Record created2014-02-12
Record modified2017-03-23
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