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

Abstract

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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Auburn Univ., Auburn, AL (United States)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1480042
Alternate Identifier(s):
OSTI ID: 1635829
Report Number(s):
LA-UR-18-22026
Journal ID: ISSN 0010-4655
Grant/Contract Number:  
AC52-06NA25396; 20150656ECR
Resource Type:
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 235; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 74 ATOMIC AND MOLECULAR PHYSICS; Average atom; Tartarus

Citation Formats

Starrett, Charles Edward, Gill, Nathanael Matthew, Sjostrom, Travis, and Greeff, Carl William. Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code. United States: N. p., 2018. Web. doi:10.1016/j.cpc.2018.10.002.
Starrett, Charles Edward, Gill, Nathanael Matthew, Sjostrom, Travis, & Greeff, Carl William. Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code. United States. https://doi.org/10.1016/j.cpc.2018.10.002
Starrett, Charles Edward, Gill, Nathanael Matthew, Sjostrom, Travis, and Greeff, Carl William. Mon . "Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code". United States. https://doi.org/10.1016/j.cpc.2018.10.002. https://www.osti.gov/servlets/purl/1480042.
@article{osti_1480042,
title = {Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code},
author = {Starrett, Charles Edward and Gill, Nathanael Matthew and Sjostrom, Travis and Greeff, Carl William},
abstractNote = {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.},
doi = {10.1016/j.cpc.2018.10.002},
journal = {Computer Physics Communications},
number = ,
volume = 235,
place = {United States},
year = {Mon Oct 15 00:00:00 EDT 2018},
month = {Mon Oct 15 00:00:00 EDT 2018}
}

Journal Article:

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Cited by: 16 works
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Figures / Tables:

Fig. 1 Fig. 1: Schematic diagram of average atom physical model. Inside the ion sphere the electronic structure is determined with density functional theory. The boundary condition is that outside the sphere the effective electron–nucleus potential is zero.

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