Ab initio Density Response and Local Field Factor of Warm Dense Hydrogen

Ab initio Density Response and Local Field Factor of Warm Dense Hydrogen

13 Mar 2024 | Tobias Dornheim, Sebastian Schwalbe, Panagiotis Tolias, Maximilian P. Böhme, Zhandos A. Moldabekov, Jan Vorberger
The paper presents quasi-exact *ab initio* path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to strongly compressed cases. The full dynamic treatment of electrons and protons allows for a rigorous quantification of both electronic and ionic exchange-correlation effects, distinguishing them from incomplete models such as the uniform electron gas or fixed ion snapshot potential models. The results are highly sensitive to electronic localization around ions and provide unambiguous predictions for upcoming X-ray Thomson scattering (XRTS) experiments with hydrogen jets and fusion plasmas. The PIMC results are freely available and can be used for various applications, including inertial confinement fusion calculations and modeling of dense astrophysical objects. They also serve as benchmark data for approximate but computationally less demanding approaches like density functional theory or PIMC within the fixed-node approximation. The study overcomes limitations of previous methods by treating electrons and protons dynamically on the same level, providing a comprehensive description of the complex interplay between thermal excitations, Coulomb coupling, and quantum effects.The paper presents quasi-exact *ab initio* path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to strongly compressed cases. The full dynamic treatment of electrons and protons allows for a rigorous quantification of both electronic and ionic exchange-correlation effects, distinguishing them from incomplete models such as the uniform electron gas or fixed ion snapshot potential models. The results are highly sensitive to electronic localization around ions and provide unambiguous predictions for upcoming X-ray Thomson scattering (XRTS) experiments with hydrogen jets and fusion plasmas. The PIMC results are freely available and can be used for various applications, including inertial confinement fusion calculations and modeling of dense astrophysical objects. They also serve as benchmark data for approximate but computationally less demanding approaches like density functional theory or PIMC within the fixed-node approximation. The study overcomes limitations of previous methods by treating electrons and protons dynamically on the same level, providing a comprehensive description of the complex interplay between thermal excitations, Coulomb coupling, and quantum effects.
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Understanding Ab initio density response and local field factor of warm dense hydrogen