Purgatorio - A new implementation of the Inferno algorithm

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For astrophysical applications, as well as modeling laser-produced plasmas, there is a continual need for equation-of-state data over a wide domain of physical conditions. This paper presents algorithmic aspects for computing the Helmholtz free energy of plasma electrons for temperatures spanning from a few Kelvin to several KeV, and densities ranging from essentially isolated ion conditions to such large compressions that most bound orbitals become delocalized. The objective is high precision results in order to compute pressure and other thermodynamic quantities by numerical differentiation. This approach has the advantage that internal thermodynamic self-consistency is ensured, regardless of the specific physical ... continued below

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Wilson, B; Sonnad, V; Sterne, P & Isaacs, W March 29, 2005.

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For astrophysical applications, as well as modeling laser-produced plasmas, there is a continual need for equation-of-state data over a wide domain of physical conditions. This paper presents algorithmic aspects for computing the Helmholtz free energy of plasma electrons for temperatures spanning from a few Kelvin to several KeV, and densities ranging from essentially isolated ion conditions to such large compressions that most bound orbitals become delocalized. The objective is high precision results in order to compute pressure and other thermodynamic quantities by numerical differentiation. This approach has the advantage that internal thermodynamic self-consistency is ensured, regardless of the specific physical model, but at the cost of very stringent numerical tolerances for each operation. The computational aspects we address in this paper are faced by any model that relies on input from the quantum mechanical spectrum of a spherically symmetric Hamiltonian operator. The particular physical model we employ is that of INFERNO; of a spherically averaged ion embedded in jellium. An overview of PURGATORIO, a new implementation of the INFERNO equation of state model, is presented. The new algorithm emphasizes a novel decimation scheme for automatically resolving the structure of the continuum density of states, circumventing limitations of the pseudo-R matrix algorithm previously utilized.

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PDF-file: 29 pages; size: 0.5 Mbytes

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  • Journal Name: Journal of Quantitative Spectroscopy and Radiative Transmission, vol. 99, no. 1-3, June 1, 2006, pp. 658-679; Journal Volume: 99; Journal Issue: 1-3

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  • Report No.: UCRL-JRNL-211007
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 936469
  • Archival Resource Key: ark:/67531/metadc894966

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • March 29, 2005

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 30, 2016, 7:06 p.m.

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Wilson, B; Sonnad, V; Sterne, P & Isaacs, W. Purgatorio - A new implementation of the Inferno algorithm, article, March 29, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc894966/: accessed November 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.