Comparing ab initio and quantum-kinetic approaches to electron transport in warm dense matter

Shaffer, N. R.; Hu, S. X.; Karasiev, V. V.; Nichols, K. A.; Starrett, C. E.; White, A. J.

doi:10.1063/5.0197985

Comparing ab initio and quantum-kinetic approaches to electron transport in warm dense matter

Journal Article · Thu Jun 06 00:00:00 EDT 2024 · Physics of Plasmas

DOI:https://doi.org/10.1063/5.0197985· OSTI ID:2567744

; ; ; Nichols, K. A.; ;

Accurate knowledge of the electronic transport properties of warm dense matter is one of the main concerns of research in high-energy-density physics. Three modern approaches with vastly different levels of fidelity are reviewed and compared: the Kubo–Greenwood (KG) approach based on density-functional-theory molecular dynamics simulations (QMD), quantum kinetic theory based on average-atom models, and time-dependent density functional theory. Throughout, emphasis is placed on the connection between static properties of the electrons (e.g., density of states) and transport properties. Overall, it is found that whenever the conduction electrons can be modeled as being nearly free, fair to excellent agreement is found between QMD and kinetic theory approaches. Such a circumstance is required for modeling warm dense matter as a plasma of ions and free electrons, which is assumed in most kinetic theory approaches. The sensitivity of transport properties to the electronic structure is further highlighted by comparing different exchange–correlation approximations in QMD and KG calculations. It is found that the inclusion of exact exchange via thermal hybrid functionals can make a pronounced impact on electrical and thermal conduction in warm dense matter. We also investigate dynamic screening physics via kinetic theory and time-dependent density functional theory calculations of the mean free path of an electron in a hot dense plasma. In sum, we identify three axes along which to make progress in predicting electron transport in warm dense matter.

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Research Organization:: University of Rochester, NY (United States)

Sponsoring Organization:: U.S. National Science Foundation; USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0004144

OSTI ID:: 2567744

Alternate ID(s):: OSTI ID: 2372913

Journal Information:: Physics of Plasmas, Journal Name: Physics of Plasmas Journal Issue: 6 Vol. 31; ISSN 1070-664X

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

References (56)

Thermodynamic and transport properties of plasmas: Low‐density benchmarks Röpke, G. Contributions to Plasma Physics, Vol. 63, Issue 9-10 https://doi.org/10.1002/ctpp.202300002	journal	April 2023
Physical properties of dense, low-temperature plasmas Redmer, Ronald Physics Reports, Vol. 282, Issue 2-3 https://doi.org/10.1016/S0370-1573(96)00033-6	journal	April 1997
SQDFT: Spectral Quadrature method for large-scale parallel O ( N ) Kohn–Sham calculations at high temperature Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj Computer Physics Communications, Vol. 224 https://doi.org/10.1016/j.cpc.2017.12.003	journal	March 2018
Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code Starrett, C. E.; Gill, N. M.; Sjostrom, T. Computer Physics Communications, Vol. 235 https://doi.org/10.1016/j.cpc.2018.10.002	journal	February 2019
A simple method for determining the ionic structure of warm dense matter Starrett, C. E.; Saumon, D. High Energy Density Physics, Vol. 10 https://doi.org/10.1016/j.hedp.2013.12.001	journal	March 2014
Potential of mean force for electrical conductivity of dense plasmas Starrett, C. E. High Energy Density Physics, Vol. 25 https://doi.org/10.1016/j.hedp.2017.09.003	journal	December 2017
Review of the first charged-particle transport coefficient comparison workshop Grabowski, P. E.; Hansen, S. B.; Murillo, M. S. High Energy Density Physics, Vol. 37 https://doi.org/10.1016/j.hedp.2020.100905	journal	November 2020
Optical properties of plasmas based on an average-atom model Johnson, W. R.; Guet, C.; Bertsch, G. F. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3 https://doi.org/10.1016/j.jqsrt.2005.05.026	journal	May 2006
Thermal conductivity measurements of proton-heated warm dense aluminum McKelvey, A.; Kemp, G. E.; Sterne, P. A. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-07173-0	journal	August 2017
Thermal transport in warm dense matter revealed by refraction-enhanced x-ray radiography with a deep-neural-network analysis Jiang, S.; Landen, O. L.; Whitley, H. D. Communications Physics, Vol. 6, Issue 1 https://doi.org/10.1038/s42005-023-01190-4	journal	May 2023
Jacob’s ladder of density functional approximations for the exchange-correlation energy Perdew, John P. Density functional theory and its application to materials, AIP Conference Proceedings https://doi.org/10.1063/1.1390175	conference	January 2001
Early stage of implosion in inertial confinement fusion: Shock timing and perturbation evolution Goncharov, V. N.; Gotchev, O. V.; Vianello, E. Physics of Plasmas, Vol. 13, Issue 1 https://doi.org/10.1063/1.2162803	journal	January 2006
A database for equations of state and resistivities measurements in the warm dense matter regime Clérouin, J.; Noiret, P.; Blottiau, P. Physics of Plasmas, Vol. 19, Issue 8 https://doi.org/10.1063/1.4742317	journal	August 2012
Representing the thermal state in time-dependent density functional theory Modine, N. A.; Hatcher, R. M. The Journal of Chemical Physics, Vol. 142, Issue 20 https://doi.org/10.1063/1.4921690	journal	May 2015
Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations Cao, Duc; Moses, Gregory; Delettrez, Jacques Physics of Plasmas, Vol. 22, Issue 8 https://doi.org/10.1063/1.4928445	journal	August 2015
On the quantum Landau collision operator and electron collisions in dense plasmas Daligault, Jérôme Physics of Plasmas, Vol. 23, Issue 3 https://doi.org/10.1063/1.4944392	journal	March 2016
Observations of non-linear plasmon damping in dense plasmas Witte, B. B. L.; Sperling, P.; French, M. Physics of Plasmas, Vol. 25, Issue 5 https://doi.org/10.1063/1.5017889	journal	May 2018
Collisional transport coefficients of dense high-temperature plasmas within the quantum Landau-Fokker-Planck framework Daligault, Jérôme Physics of Plasmas, Vol. 25, Issue 8 https://doi.org/10.1063/1.5045330	journal	August 2018
Requirements for very high temperature Kohn–Sham DFT simulations and how to bypass them Blanchet, A.; Torrent, M.; Clérouin, J. Physics of Plasmas, Vol. 27, Issue 12 https://doi.org/10.1063/5.0016538	journal	December 2020
Review of the second charged-particle transport coefficient code comparison workshop Stanek, Lucas J.; Kononov, Alina; Hansen, Stephanie B. Physics of Plasmas, Vol. 31, Issue 5 https://doi.org/10.1063/5.0198155	journal	May 2024
The Boltzmann Equation in the Theory of Electrical Conduction in Metals Greenwood, D. A. Proceedings of the Physical Society, Vol. 71, Issue 4 https://doi.org/10.1088/0370-1328/71/4/306	journal	April 1958
Transport Phenomena in Einstein-Bose and Fermi-Dirac Gases. I Uehling, E. A.; Uhlenbeck, G. E. Physical Review, Vol. 43, Issue 7 https://doi.org/10.1103/PhysRev.43.552	journal	April 1933
Theory of interparticle correlations in dense, high-temperature plasmas. V. Electric and thermal conductivities Ichimaru, Setsuo; Tanaka, Shigenori Physical Review A, Vol. 32, Issue 3 https://doi.org/10.1103/PhysRevA.32.1790	journal	September 1985
Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter Mihaylov, D. I.; Karasiev, V. V.; Hu, S. X. Physical Review B, Vol. 101, Issue 24 https://doi.org/10.1103/PhysRevB.101.245141	journal	June 2020
Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations Karasiev, Valentin V.; Mihaylov, D. I.; Hu, S. X. Physical Review B, Vol. 105, Issue 8 https://doi.org/10.1103/PhysRevB.105.L081109	journal	February 2022
Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals Goshadze, R. M. N.; Karasiev, Valentin V.; Mihaylov, D. I. Physical Review B, Vol. 107, Issue 15 https://doi.org/10.1103/PhysRevB.107.155116	journal	April 2023
Minimum metallic conductivity of fluid hydrogen at 140 GPa (1.4 Mbar) Nellis, W. J.; Weir, S. T.; Mitchell, A. C. Physical Review B, Vol. 59, Issue 5 https://doi.org/10.1103/PhysRevB.59.3434	journal	February 1999
Current-density functional theory of the response of solids Maitra, Neepa T.; Souza, Ivo; Burke, Kieron Physical Review B, Vol. 68, Issue 4 https://doi.org/10.1103/PhysRevB.68.045109	journal	July 2003
Stochastic density functional theory at finite temperatures Cytter, Yael; Rabani, Eran; Neuhauser, Daniel Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevB.97.115207	journal	March 2018
Correlations between conduction electrons in dense plasmas Shaffer, Nathaniel R.; Starrett, Charles E. Physical Review E, Vol. 101, Issue 1 https://doi.org/10.1103/PhysRevE.101.013208	journal	January 2020
Model of electron transport in dense plasmas spanning temperature regimes Shaffer, Nathaniel R.; Starrett, Charles E. Physical Review E, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevE.101.053204	journal	May 2020
Kinetic model for electron-ion transport in warm dense matter Rightley, Shane; Baalrud, Scott D. Physical Review E, Vol. 103, Issue 6 https://doi.org/10.1103/PhysRevE.103.063206	journal	June 2021
Electronic transport coefficients from density functional theory across the plasma plane French, Martin; Röpke, Gerd; Schörner, Maximilian Physical Review E, Vol. 105, Issue 6 https://doi.org/10.1103/PhysRevE.105.065204	journal	June 2022
First-principles study of L -shell iron and chromium opacity at stellar interior temperatures Karasiev, Valentin V.; Hu, S. X.; Shaffer, Nathaniel R. Physical Review E, Vol. 106, Issue 6 https://doi.org/10.1103/PhysRevE.106.065202	journal	December 2022
Time-dependent density-functional-theory calculations of the nonlocal electron stopping range for inertial confinement fusion applications Nichols, K. A.; Hu, S. X.; White, A. J. Physical Review E, Vol. 108, Issue 3 https://doi.org/10.1103/PhysRevE.108.035206	journal	September 2023
Electrical conductivity of dense copper and aluminum plasmas DeSilva, A. W.; Katsouros, J. D. Physical Review E, Vol. 57, Issue 5 https://doi.org/10.1103/PhysRevE.57.5945	journal	May 1998
Correlation effects on the temperature-relaxation rates in dense plasmas Daligault, Jérôme; Dimonte, Guy Physical Review E, Vol. 79, Issue 5 https://doi.org/10.1103/PhysRevE.79.056403	journal	May 2009
Electronic and ionic structures of warm and hot dense matter Starrett, C. E.; Saumon, D. Physical Review E, Vol. 87, Issue 1 https://doi.org/10.1103/PhysRevE.87.013104	journal	January 2013
Integral equation model for warm and hot dense mixtures Starrett, C. E.; Saumon, D.; Daligault, J. Physical Review E, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevE.90.033110	journal	September 2014
Conductivity of warm dense matter including electron-electron collisions Reinholz, H.; Röpke, G.; Rosmej, S. Physical Review E, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevE.91.043105	journal	April 2015
Comment on “Isochoric, isobaric, and ultrafast conductivities of aluminum, lithium, and carbon in the warm dense matter regime” Witte, B. B. L.; Röpke, G.; Neumayer, P. Physical Review E, Vol. 99, Issue 4 https://doi.org/10.1103/PhysRevE.99.047201	journal	April 2019
Resolution of the Σ − -Mass Anomaly Barkas, Walter H.; Dyer, John N.; Heckman, Harry H. Physical Review Letters, Vol. 11, Issue 1 https://doi.org/10.1103/PhysRevLett.11.26	journal	July 1963
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations Karasiev, Valentin V.; Sjostrom, Travis; Dufty, James Physical Review Letters, Vol. 112, Issue 7 https://doi.org/10.1103/PhysRevLett.112.076403	journal	February 2014
Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron Physical Review Letters, Vol. 116, Issue 23 https://doi.org/10.1103/PhysRevLett.116.233001	journal	June 2016
Crossover from Classical to Fermi Liquid Behavior in Dense Plasmas Daligault, Jérôme Physical Review Letters, Vol. 119, Issue 4 https://doi.org/10.1103/PhysRevLett.119.045002	journal	July 2017
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions Groth, Simon; Dornheim, Tobias; Sjostrom, Travis Physical Review Letters, Vol. 119, Issue 13 https://doi.org/10.1103/PhysRevLett.119.135001	journal	September 2017
Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B. Physical Review Letters, Vol. 120, Issue 7 https://doi.org/10.1103/PhysRevLett.120.076401	journal	February 2018
Fast and Universal Kohn-Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma White, A. J.; Collins, L. A. Physical Review Letters, Vol. 125, Issue 5 https://doi.org/10.1103/PhysRevLett.125.055002	journal	July 2020
Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel LeBlanc, James P. F.; Chen, Kun; Haule, Kristjan Physical Review Letters, Vol. 129, Issue 24 https://doi.org/10.1103/PhysRevLett.129.246401	journal	December 2022
Resistivity of a Simple Metal from Room Temperature to 10 6 K Milchberg, H. M.; Freeman, R. R.; Davey, S. C. Physical Review Letters, Vol. 61, Issue 20 https://doi.org/10.1103/PhysRevLett.61.2364	journal	November 1988
Metallization of Fluid Molecular Hydrogen at 140 GPa (1.4 Mbar) Weir, S. T.; Mitchell, A. C.; Nellis, W. J. Physical Review Letters, Vol. 76, Issue 11 https://doi.org/10.1103/PhysRevLett.76.1860	journal	March 1996
Phase Transition in a Strongly Nonideal Deuterium Plasma Generated by Quasi-Isentropical Compression at Megabar Pressures Fortov, V. E.; Ilkaev, R. I.; Arinin, V. A. Physical Review Letters, Vol. 99, Issue 18 https://doi.org/10.1103/PhysRevLett.99.185001	journal	October 2007
Carbon ionization at gigabar pressures: An ab initio perspective on astrophysical high-density plasmas Bethkenhagen, Mandy; Witte, Bastian B. L.; Schörner, Maximilian Physical Review Research, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevResearch.2.023260	journal	June 2020
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange-correlation kernels Moldabekov, Zhandos A.; Pavanello, Michele; Böhme, Maximilian P. Physical Review Research, Vol. 5, Issue 2 https://doi.org/10.1103/PhysRevResearch.5.023089	journal	May 2023
Strongly coupled plasmas: high-density classical plasmas and degenerate electron liquids Ichimaru, Setsuo Reviews of Modern Physics, Vol. 54, Issue 4 https://doi.org/10.1103/RevModPhys.54.1017	journal	October 1982
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems Kubo, Ryogo Journal of the Physical Society of Japan, Vol. 12, Issue 6 https://doi.org/10.1143/JPSJ.12.570	journal	June 1957

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Comparing ab initio and quantum-kinetic approaches to electron transport in warm dense matter

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