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Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

Bastian Holst, Martin French, and Ronald Redmer
Phys. Rev. B 83, 235120 – Published 10 June 2011

Abstract

Using Kubo’s linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law, which is strictly valid only for degenerate systems, and give an estimate for its valid scope of application toward lower densities.

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  • Received 25 March 2011

DOI:https://doi.org/10.1103/PhysRevB.83.235120

©2011 American Physical Society

Authors & Affiliations

Bastian Holst, Martin French, and Ronald Redmer

  • Institut für Physik, Universität Rostock, D-18051 Rostock, Germany

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Issue

Vol. 83, Iss. 23 — 15 June 2011

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