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Abstract:

<jats:p>We derive statistical distributions for the degrees of freedom in wave packet molecular dynamics models. Specifically, a theory is developed for the width distributions of Gaussian wave packets in both isotropic and anisotropic formulations. The resulting distribution functions show good agreement with molecular dynamics data under warm dense matter conditions, providing practical guidance for constraining the confining potential, an empirical parameter in the model. We also discuss how these distributions influence the resulting effective Coulomb interactions.</jats:p>

Abstract:

We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a representative system, we compute self-consistent charge state distributions through free energy minimization, following the approach of Plummer et al. [Phys. Rev. E 111, 015204 (2025)]. This enables a direct comparison of static equilibrium properties with path integral Monte Carlo data, facilitating an evaluation of the model’s underlying approximations and its ability to capture the complex interplay between ionization and structure in dense plasma environments.

Abstract:

We introduce a time-embedded convolutional neural network (TCNN) for modeling spatiotemporal heat transport in plasmas, particularly under strongly nonlocal conditions. In our earlier work, the Luciani-Mora-Virmont (LMV) Informed Neural Network (LINN) (Luo , ) combined prior knowledge from the LMV model with kinetic Particle-in-Cell (PIC) data to improve kernel-based heat-flux predictions. While effective under moderately nonlocal conditions, LINN produced physically inconsistent kernels in strongly time-dependent regimes due to its reliance on the quasistationary LMV formulation. To overcome this limitation, TCNN is designed to capture the coupled evolution of both the normalized heat flux and the characteristic nonlocality parameter using a unified neural architecture informed by underlying physical principles. Trained on fully kinetic PIC simulations, TCNN accurately reproduces nonlocal dynamics across a broad range of collisionalities. Our results demonstrate that the combination of time modulation, coupled prediction, and convolutional depth significantly enhances predictive performance, offering a data-driven yet physically consistent framework for multiscale plasma transport problems.

Abstract:

Figure data relating to "A statistical theory of electronic degrees of freedom in wave packet molecular dynamics".  All data is in the format of .txt files.