Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code

Starrett, Charles Edward; Gill, Nathanael Matthew; Sjostrom, Travis; Greeff, Carl William

doi:10.1016/j.cpc.2018.10.002

Title: Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code

Journal Article · 14 October 2018 · Computer Physics Communications

DOI: https://doi.org/10.1016/j.cpc.2018.10.002 · OSTI ID:1480042

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Auburn Univ., Auburn, AL (United States)

Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical challenge of making these density functional theory based models work for any temperature, density or nuclear species is formidable. Here we present in detail a hybrid Green’s function/orbital based approach that has proved to be stable and accurate for wide ranging conditions. Algorithmic strategies are discussed. In particular the decomposition of the electron density into numerically advantageous parts is presented and a robust and rapid self consistent field method based on a quasi-Newton algorithm is given. Example application to the equation of state of lutetium (Z = 71) is explored in detail, including the effect of relativity, finite temperature exchange and correlation, and a comparison to a less approximate method. Furthermore, the hybrid scheme is found to be numerically stable and accurate for lutetium over at least 6 orders of magnitude in density and 5 orders of magnitude in temperature.

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Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1480042

Report Number(s):: LA-UR-18-22026

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 235; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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74 ATOMIC AND MOLECULAR PHYSICS
97 MATHEMATICS AND COMPUTING
Average atom
Tartarus

Title: Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code

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