Density Functional Theories for Static and Response Properties of Warm Dense Matter

ORAL  · Invited

Abstract

Calculation of electronic properties of warm dense matter from a consistent first-principles approach is a major challenge. Thermal excitations, electronic degeneracy, electron-ion interactions, atomic disorder and quantum correlations play significant and varying roles in the wide range between condensed matter and ideal plasmas. Our method to model warm dense matter is finite-temperature density functional theory. To treat matter under extreme conditions we utilize both Kohn-Sham (KS) and orbital-free (OF) approaches. Our universal mixed-deterministic-stochastic DFT (mDFT) approach allows for us to treat the full temperature range from cold matter to hot plasmas using a single, well established theoretical approach, namely Mermin-Kohn-Sham DFT. [1, 2, 3]

We will discuss the general formulation of time-independent and time-dependent KS-DFT, OF-DFT and mDFT, including hybrid exchange functionals [4], as well as the applications of this method to calculation of electron and ion transport properties. Particularly, we will highlight calculations of high energy particle stopping [2,5], electrical / thermal conductivities [6-7], and Xray Thompson Scattering [8]. These applications are performed using our LANL developed open-source Stochastic and Hybrid Representation of Electronic structure by Density functional theory (SHRED) [9]. We will also briefly discuss new work towards a promising mDFT paradigm based on the combination of deterministic atom-orbital based single-particle density matrix with stochastic treatment of the atomic-planewave density matrix difference.

*This work was supported by the U.S. Department of Energy through the Los Alamos National Laboratory (LANL). Research presented in this article was supported by the Laboratory Directed Research and Development program, projects number 20230322ER and 20230323ER, of LANL. We acknowledge the support of the Center for Nonlinear Studies (CNLS). This research used computing resources provided by the LANL Institutional Computing. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (Contract No. 89233218CNA000001).

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Publication: [1] 2020. A. J. White, L. A. Collins, "Fast and Universal Kohn Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma", Phys. Rev. Lett. 125, 055002.
[2] 2022. A. J. White, L. A. Collins, K. Nichols, S.X. Hu, "Mixed stochastic-deterministic time-dependent density functional theory: application to stopping power of warm dense carbon", J. Phys. Cond. Matter 34, 174001
[3] 2023. V. Sharma, L. A. Collins, A. J. White, "Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matter", Phys. Rev. E. 108, L023201.
[4] 2025. J. Leveillee, A. J. White, "Mixed resolution-of-the-identity compressed exchange for hybrid mixed deterministic-stochastic density functional theory from low to extreme temperatures", J. Chem. Theo. Comp. 21, 629-642
[5] 2022. S. Malko, W. Cayzac, V. Ospina-Bohorquez, et. al. "Proton stopping measurements at low velocity in warm dense carbon", Nature Comm. 13, 1-12
[6] 2024. A.J. White, G.T. Craven, V. Sharma, L. A. Collins, "Optical and transport properties of plasma mixtures from ab initio molecular dynamics" Phys. Plasmas 31, 042706
[7] 2025. V. Sharma, A. J. White, "Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma", Phys. Rev. Lett. 134 095102

Presenters

  • Alexander J White

    • Los Alamos National Laboratory (LANL)

Authors

  • Alexander J White

    • Los Alamos National Laboratory (LANL)