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Innovations in Finite-Temperature Density Functionals

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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

Reliable, tractable computational characterization of warm dense matter is a challenging task because of the wide range of important aggregation states and effective interactions involved. Contemporary best practice is to do ab initio molecular dynamics on the ion constituents with the forces from the electronic population provided by density functional calculations. Issues with that approach include the lack of reliable approximate density functionals and the computational bottleneck intrinsic to Kohn-Sham calculations. Our research is aimed at both problems, via the so-called orbital-free approach to density functional theory. After a sketch of the relevant properties of warm dense matter to motivate our research, we give a survey of our results for constraint-based non-interacting free energy functionals and exchange-correlation free-energy functionals. That survey includes comparisons with novel finite-temperature Hartree-Fock calculations and also presents progress on both pertinent exact results and matters of computational technique.

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Acknowledgements

We acknowledge, with thanks, many informative conversations with participants in the IPAM Long Program, including Kieron Burke, Jerome Daligault, Mike Desjarlais, Andreas Görling, Frank Graziani, Leslie Greengard, Hardy Gross, Stephanie Hansen, Walter Johnson, David Levermore, Winfried Lorenzen, Patrick Ludwig, Andreas Markmann, Michael Murillo, Aurora Pribram-Jones, Ronald Redmer, Luke Shulenberger, and Brian Wilson. We thank Russell Caflisch, Christian Ratsch, and Roland McFarland for the arrangements for those of us who visited IPAM. This work was supported under U.S. Dept. of Energy BES (TCMP, TMS) grant DE-SC 0002139.

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Authors and Affiliations

  1. Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, 118435, Gainesville, FL, 32611-8435, USA

    Valentin V. Karasiev, Travis Sjostrom, Debajit Chakraborty, Keith Runge, Frank E. Harris & S. B. Trickey

  2. Department of Physics, University of Florida, 118435, Gainesville, FL, 32611-8435, USA

    James W. Dufty

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  1. Valentin V. Karasiev
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  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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Karasiev, V.V. et al. (2014). Innovations in Finite-Temperature Density Functionals. 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_3

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