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The Structure of Warm Dense Matter Modeled with an Average Atom Model with Ion-Ion Correlations

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Frontiers and Challenges in Warm Dense Matter

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 96))

Abstract

We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of “one-ion” average atom models and the more realistic but computationally expensive ab initio simulation methods. Physical realism is achieved primarily by including the correlations in the plasma that surrounds a central ion. The plasma is described with the Ornstein-Zernike integral equations theory of fluids, which is coupled to an average atom model for the central ion. In this contribution we emphase the key elements and approximations and how they relate to and expand upon a typical average atom model. Besides being relatively inexpensive computationally, this approach offers several advantages over ab initio simulations but also has a number of limitations. The model is validated by comparisons with numerical solutions for the pair distribution function of the ions from ab initio simulations for several elements and a wide range of plasma conditions. Simulations results are reproduced remarkably well and simpler limiting theories are recovered as well. This model has many potential applications to the calculation of properties of warm dense matter such as the equation of state and conductivities for a wide range of temperatures and densities.

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Notes

  1. 1.

    Achieving accurate numerical solutions is more challenging [15] but has progressed considerably [16].

  2. 2.

    In this case the boundary condition is applied at r = R.

  3. 3.

    Note that this is different from the AA ion charge Z ∗, which is further discussed in Sect. 3.2.

  4. 4.

    This is the same model as the JVM of [18] and similar to the JVM of [27].

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Acknowledgements

We gratefully acknowledge V. Recoules, F. Lambert, J. D. Kress and L. Collins for providing pair distribution functions from their ab initio simulations. This work was performed under the auspices of the United States Department of Energy under contract DE-AC52-06NA25396.

Author information

Authors and Affiliations

  1. Los Alamos National Laboratory, 1663, Los Alamos, NM, 87545, USA

    D. Saumon, C. E. Starrett & W. Daughton

  2. Departamento de Sistemas Fisicos, Químicos y Naturales, Universidad Pablo de Olavide, Ctra. Utrera, km 1, 41013, Sevilla, Spain

    J. A. Anta

  3. CRAL (UMR CNRS 5574), École Normale Supérieure de Lyon, 69364, Lyon Cedex 07, France

    G. Chabrier

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  1. D. Saumon
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  5. G. Chabrier
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Correspondence to D. Saumon .

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Editors and Affiliations

  1. Lawrence Livermore National Laboratory, Livermore, California, USA

    Frank Graziani

  2. Sandia National Laboratories, Albuquerque, New Mexico, USA

    Michael P. Desjarlais

  3. Institute of Physics, University of Rostock, Rostock, Germany

    Ronald Redmer

  4. Department of Physics, University of Florida, Gainesville, Florida, USA

    Samuel B. Trickey

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Saumon, D., Starrett, C.E., Anta, J.A., Daughton, W., Chabrier, G. (2014). The Structure of Warm Dense Matter Modeled with an Average Atom Model with Ion-Ion Correlations. In: Graziani, F., Desjarlais, M., Redmer, R., Trickey, S. (eds) Frontiers and Challenges in Warm Dense Matter. Lecture Notes in Computational Science and Engineering, vol 96. Springer, Cham. https://doi.org/10.1007/978-3-319-04912-0_6

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