Matter and Radiation at Extremes, 2024, 9 (1): 015604, Published Online: Mar. 27, 2024  

Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter

Author Affiliations
HEDPS, CAPT, College of Engineering and School of Physics, Peking University, Beijing 100871, People’s Republic of China
Abstract
In traditional finite-temperature Kohn–Sham density functional theory (KSDFT), the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density functional theory (SDFT) can overcome this limitation. Recently, SDFT and the related mixed stochastic–deterministic density functional theory, based on a plane-wave basis set, have been implemented in the first-principles electronic structure software ABACUS [Q. Liu and M. Chen, Phys. Rev. B 106, 125132 (2022)]. In this study, we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV. Importantly, we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories. Subsequently, we compute and analyze the structural properties, dynamic properties, and transport coefficients of warm dense matter.

Tao Chen, Qianrui Liu, Yu Liu, Liang Sun, Mohan Chen. Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter[J]. Matter and Radiation at Extremes, 2024, 9(1): 015604.

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