Ab <i>initio</i> density functional theory approach to warm dense hydrogen: From density response to electronic correlations

Moldabekov Zhandos A.; Shao Xuecheng; Bellenbaum Hannah M.; Ma Cheng; Mi Wenhui; Schwalbe Sebastian; Vorberger Jan; Dornheim Tobias

doi:10.1063/5.0297301

Volume 11 Issue 2

Mar. 2026

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Moldabekov Zhandos A., Shao Xuecheng, Bellenbaum Hannah M., Ma Cheng, Mi Wenhui, Schwalbe Sebastian, Vorberger Jan, Dornheim Tobias. Ab initio density functional theory approach to warm dense hydrogen: From density response to electronic correlations[J]. Matter and Radiation at Extremes, 2026, 11(2): 025401. doi: 10.1063/5.0297301

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Moldabekov Zhandos A., Shao Xuecheng, Bellenbaum Hannah M., Ma Cheng, Mi Wenhui, Schwalbe Sebastian, Vorberger Jan, Dornheim Tobias. Ab initio density functional theory approach to warm dense hydrogen: From density response to electronic correlations[J]. Matter and Radiation at Extremes, 2026, 11(2): 025401. doi: 10.1063/5.0297301

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Ab initio density functional theory approach to warm dense hydrogen: From density response to electronic correlations

doi: 10.1063/5.0297301

Moldabekov Zhandos A.^{1, 2
,
,
,},
Shao Xuecheng^{3, 4, 5},
Bellenbaum Hannah M.^{1, 2, 6
,},
Ma Cheng^{3, 4},
Mi Wenhui^{3, 4, 5},
Schwalbe Sebastian^{1, 2
,},
Vorberger Jan^2
,,
Dornheim Tobias^{1, 2
,
,
,}

1.
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany
2.
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany
3.
Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, People’s Republic of China
4.
State Key Laboratory of High Pressure and Superhard Materials, Jilin University, Changchun 130012, People’s Republic of China
5.
International Center of Future Science, Jilin University, Changchun 130012, People’s Republic of China
6.
Institut für Physik, Universität Rostock, D-18057 Rostock, Germany

More Information

Corresponding author: a)Authors to whom correspondence should be addressed: z.moldabekov@hzdr.de and t.dornheim@hzdr.de
Received Date: 2025-08-19
Accepted Date: 2025-11-13

Available Online: 2026-05-11

Publish Date: 2026-03-01

Abstract

Abstract

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications. The workhorse of warm dense matter theory is thermal density functional theory (DFT), which, however, suffers from two limitations: (i) its accuracy can depend on the utilized exchange–correlation functional, which has to be approximated, and (ii) it is generally limited to single-electron properties such as the density distribution. Here, we present a new ansatz combining time-dependent DFT results for the dynamic structure factor S_ee( q , ω) with static DFT results for the density response. This allows us to estimate the electron–electron static structure factor S_ee( q ) of warm dense hydrogen with high accuracy over a broad range of densities and temperatures. In addition to its value for the study of warm dense matter, our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications.

Conflict of Interest
The authors have no conflicts to disclose.
Zhandos A. Moldabekov: Conceptualization (lead); Data curation (lead); Formal analysis (lead); Investigation (lead); Methodology (lead); Software (equal); Visualization (lead); Writing – original draft (equal). Xuecheng Shao: Data curation (supporting); Formal analysis (supporting); Methodology (equal); Software (equal); Writing – original draft (supporting). Hannah M. Bellenbaum: Data curation (supporting); Formal analysis (supporting); Software (supporting); Writing – original draft (supporting). Cheng Ma: Data curation (supporting); Formal analysis (supporting); Software (supporting); Writing – original draft (supporting). Wenhui Mi: Data curation (supporting); Formal analysis (supporting); Software (supporting); Writing – original draft (supporting). Sebastian Schwalbe: Data curation (supporting); Formal analysis (supporting); Methodology (supporting); Software (supporting); Writing – original draft (supporting). Jan Vorberger: Data curation (supporting); Formal analysis (supporting); Methodology (supporting); Software (supporting); Writing – original draft (supporting). Tobias Dornheim: Data curation (equal); Formal analysis (equal); Funding acquisition (lead); Investigation (equal); Methodology (equal); Resources (lead); Software (equal); Writing – original draft (equal).
Author Contributions
The data that support the findings of this study are openly available in RODARE at https://doi.org/10.14278/rodare.4152.

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References(79)

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