Predicting excitation energies in warm and hot dense matter.

In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work we use a recently developed method of modeling electronic states in warm dense matter to predict these level energies. In this model excited state energies are calculated directly by enforcing constrained one-electron occupation factors, thus allowing the calculation of specific transition and ionization energies. This model includes plasma effects self-consistently, so the effect of continuum lowering is included in an ab initio sense. We use the model to calculate the K-edge and K-alpha energies of solid density magnesium, aluminum, and silicon over a range of temperatures, finding close agreement with experimental results. We also calculate the ionization potential depression to compare to widely used models and investigate the effects of temperature on the lowering of the continuum.

Excited states in warm and hot dense matter.

Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. Here, we present a variational framework that models these excited states. In this framework an excited state is defined by a set of effective one-electron occupation factors, and the corresponding energy is defined by the effective one-body energy with an exchange and correlation term. The variational framework is applied to an atom-in-plasma model (a generalization of the so-called average atom model). Comparisons with a density functional theory based average atom model generally reveal good agreement in the calculated pressure, but our model also gives access to the excitation energies and charge state distributions.