Pontus Svensson

Abstract:

We extract electron transport properties from atomistic simulations of a two-component plasma by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over multiple spectra simultaneously. The free-electron dynamic structure factor and its properties have been investigated in the hydrodynamic formulation to justify its application to the long-wavelength behaviour of warm dense matter. We have applied this method to warm dense hydrogen modelled with wave packet molecular dynamics and showed that the inferred electron transport properties are in agreement with a variety of reference calculations, except for the electron viscosity, where a substantive decrease is observed when compared to classical models.

Abstract:

Resonant inelastic x-ray scattering (RIXS) is a widely used spectroscopic technique, providing access to the electronic structure and dynamics of atoms, molecules, and solids. However, RIXS requires a narrow bandwidth x-ray probe to achieve high spectral resolution. The challenges in delivering an energetic monochromated beam from an x-ray free electron laser (XFEL) thus limit its use in few-shot experiments, including for the study of high energy density systems. Here we demonstrate that by correlating the measurements of the self-amplified spontaneous emission (SASE) spectrum of an XFEL with the RIXS signal, using a dynamic kernel deconvolution with a neural surrogate, we can achieve electronic structure resolutions substantially higher than those normally afforded by the bandwidth of the incoming x-ray beam. We further show how this technique allows us to discriminate between the valence structures of Fe and Fe2O3, and provides access to temperature measurements as well as M-shell binding energies estimates in warm-dense Fe compounds.

Abstract:

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared to other models.

Abstract:

The capability for molecular dynamics simulations to treat relativistic dynamics is extended by the inclusion of relativistic kinetic energy. In particular, relativistic corrections to the diffusion coefficient are considered for an argon gas modeled with a Lennard-Jones interaction. Forces are transmitted instantaneously without being retarded, an approximation that is allowed due to the short-range nature of the Lennard-Jones interaction. At a mass density of 1.4g/cm3, significant deviations from classical results are observed at temperatures above kBT≈0.05mc2, corresponding to an average thermal velocity of 32% of the speed of light. For temperatures approaching kBT≈mc2, the semirelativistic simulations agree with analytical results for hard spheres, which is seen to be a good approximation as far as diffusion effects are concerned.

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.