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

By B. Holst, M. French, Ronald Redmer. 2011

138 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/143c8118e5082ff19498e66a56980429461038ef

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT (2012, methodology): “The Wiedemann–Franz law is fulfilled in the metallic regime, while strong deviations occur in the transition and molecular regime, similar to what was found in an earlier work for pure hydrogen (Holst et al. 2011).”
The Properties of Hydrogen and Helium Under Extreme Conditions (2011, methodology): “…first-principles simulation methods have been used extensively to study the optical and transport properties of hydrogen at high pressure, particularly in the liquid state, (Collins et al., 1998c, 2001b; Holst et al., 2011, 2008; Lambert et al., 2011; Lin et al., 2009; Pfaffenzeller et al., 1995).”