Quantum high energy density physics

Abstract:

Data generated for the figures in 'Development of a new quantum trajectory molecular dynamics framework' at https://dx.doi.org/10.1098/rsta.2022.0325 (and at https://doi.org/10.48550/arXiv.2211.08560) and statically compiled version of the code.

Abstract:

The design of inertial confinement fusion (ICF) ignition targets requires radiation-hydrodynamics simulations with accurate models of the fundamental material properties (i.e., equation of state, opacity, and conductivity). Validation of these models are required via experimentation. A feasibility study of using spatially-integrated, spectrally-resolved, X-ray Thomson scattering (XRTS) measurements to diagnose the temperature, density, and ionization of the compressed DT shell of a cryogenic DT implosion at two-thirds convergence was conducted. Synthetic scattering spectra were generated using 1-D implosion simulations from the LILAC code that were post processed with the X-ray Scattering (XRS) model which is incorporated within SPECT3D. Analysis of two extreme adiabat capsule conditions showed that the plasma conditions for both compressed DT shells could be resolved.

Abstract:

This Letter presents the first observation on how a strong, 500 kG, externally applied B field increases the mode-two asymmetry in shock-heated inertial fusion implosions. Using a direct-drive implosion with polar illumination and imposed field, we observed that magnetization produces a significant increase in the implosion oblateness (a 2.5× larger P2 amplitude in x-ray self-emission images) compared with reference experiments with identical drive but with no field applied. The implosions produce strongly magnetized electrons (ω_{e}τ_{e}≫1) and ions (ω_{i}τ_{i}>1) that, as shown using simulations, restrict the cross field heat flow necessary for lateral distribution of the laser and shock heating from the implosion pole to the waist, causing the enhanced mode-two shape.

Abstract:

Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients, development times can be shortened and calculations can be simplified. For these reasons, automatic differentiation has fueled the rapid growth of a variety of sophisticated machine learning techniques over the past decade, but is now also increasingly showing its value to support ab initio simulations of quantum systems and enhance computational quantum chemistry. Here, we present an open-source differentiable quantum chemistry simulation code and explore applications facilitated by automatic differentiation: (1) calculating molecular perturbation properties, (2) reoptimizing a basis set for hydrocarbons, (3) checking the stability of self-consistent field wave functions, and (4) predicting molecular properties via alchemical perturbations.