arXiv subjects

C. E. Starrett

Publications and source records attributed to C. E. Starrett.

At least 19 recordsLinked to original sources

arXiv2024

Dense Plasma Opacity from Excited States Method

The self-consistent inclusion of plasma effects in opacity calculations is a significant modeling challenge. As density increases, such effects can no longer be treated perturbatively. Building on a recently published model that addresses this challenge, we calculate opacities of oxygen at solar interior conditions. The new model includes the effects of treating the free electrons consistently with the bound electrons, and the influence of free electron energy and entropy variations are explored. It is found that, relative to a state-of-the-art-model that does not include these effects, the bound free-opacity of the oxygen plasmas considered can increase by 10%.

physics.plasm-ph↗

arXiv2024

Pseudoatom Molecular Dynamics Plasma Microfields

Spectral line profiles are powerful diagnostic tools for both laboratory and astrophysical plasmas, as their shape is sensitive to the plasma environment. The low-frequency component of the electric microfield is an important input for analytic line broadening codes. In this paper we detail a new method of calculating plasma microfields using configuration-resolved pseudoatom molecular dynamics. This approach accounts for both quantum atomic structure and N-body effects, similar to density functional theory molecular dynamics, but with less computational cost. We present pseudoatom microfields at conditions relevant for recent laboratory experiments. Compared to established microfield codes we find moderate deviations at solid density conditions and strong agreement at lower plasma densities.

physics.plasm-ph↗

arXiv2024

Predicting Excitation Energies in Warm 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 (IPD) to compare to widely used models, and investigate the effects of temperature on the lowering of the continuum.

physics.plasm-ph↗

arXiv2023

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. In thermal density functional theory, these excited states are averaged over to produce a single, averaged, thermal ground state. Here we present a variational framework and model that includes explicit 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 the new model also gives access to the excitation energies and charge state distributions.

physics.plasm-ph↗

arXiv2023

Platform for Probing Radiation Transport Properties of Hydrogen at Conditions Found in the Deep Interiors of Red Dwarfs

We describe an experimental concept at the National Ignition Facility for specifically tailored spherical implosions to compress hydrogen to extreme densities (up to $\sim$800$\times$ solid density, electron number density n$_e$$\sim$4$\times$10$^{25}$ cm$^{-3}$ ) at moderate temperatures (T$\sim$200 eV), i.e., to conditions, which are relevant to the interiors of red dwarf stars. The dense plasma will be probed by laser-generated x-ray radiation of different photon energy to determine the plasma opacity due to collisional (free-free) absorption and Thomson scattering. The obtained results will benchmark radiation transport models, which in the case for free-free absorption show strong deviations at conditions relevant to red dwarfs. This very first experimental test of free-free opacity models at these extreme states will help to constrain where inside those celestial objects energy transport is dominated by radiation or convection. Moreover, our study will inform models for other important processes in dense plasmas, which are based on electron-ion collisions, e.g., stopping of swift ions or electron-ion temperature relaxation.

physics.plasm-ph↗

arXiv2021

Effect of Ionic Disorder on the Principal Shock Hugoniot

The effect of ionic disorder on the principal Hugoniot is investigated using Multiple Scattering Theory to very high pressure (Gbar). Calculations using molecular dynamics to simulate ionic disorder, are compared to those with a fixed crystal lattice, for both carbon and aluminum. For the range of conditions considered here, we find that ionic disorder is most important at the onset of shell ionization and that at higher pressures, the subtle effect of the ionic environment is overwhelmed by the larger number of ionized electrons with higher thermal energies.

physics.plasm-ph↗

arXiv2021

Time-Dependent Density Functional Theory Applied to Average Atom Opacity

We focus on studying the opacity of iron, chromium, and nickel plasmas at conditions relevant to experiments carried out at Sandia National Laboratories [J. E. Bailey et al., Nature 517, 56 (2015)]. We calculate the photo-absorption cross-sections and subsequent opacity for plasmas using linear response time-dependent density functional theory (TD-DFT). Our results indicate that the physics of channel mixing accounted for in linear response TD-DFT leads to an increase in the opacity in the bound-free quasi-continuum, where the Sandia experiments indicate that models under-predict iron opacity. However, the increase seen in our calculations is only in the range of 5-10%. Further, we do not see any change in this trend for chromium and nickel. This behavior indicates that channel mixing effects do not explain the trends in opacity observed in the Sandia experiments.

physics.plasm-ph↗

arXiv2021

Real-Space Green's functions for Warm Dense Matter

Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting applications from astrophysics to fusion energy research. Here we explore the real-space Green's function method as a technique for solving the Kohn-Sham density functional theory equations under warm dense matter conditions. We find the method to be tractable and accurate throughout the density and temperature range of interest, in contrast to other approaches. Good agreement on equation of state is found when comparing to other methods, where they are thought to be accurate.

physics.plasm-ph↗

arXiv2020

Review of the First Charged-Particle Transport Coefficient Comparison Workshop

We present the results of the first Charged-Particle Transport Coefficient Code Comparison Workshop, which was held in Albuquerque, NM October 4-6, 2016. In this first workshop, scientists from eight institutions and four countries gathered to compare calculations of transport coefficients including thermal and electrical conduction, electron-ion coupling, inter-ion diffusion, ion viscosity, and charged particle stopping powers. Here, we give general background on Coulomb coupling and computational expense, review where some transport coefficients appear in hydrodynamic equations, and present the submitted data. Large variations are found when either the relevant Coulomb coupling parameter is large or computational expense causes difficulties. Understanding the general accuracy and uncertainty associated with such transport coefficients is important for quantifying errors in hydrodynamic simulations of inertial confinement fusion and high-energy density experiments.

physics.plasm-ph↗

arXiv2020

Charge State Distributions in Dense Plasmas

Charge state distributions in hot, dense plasmas are a key ingredient in the calculation of spectral quantities like the opacity. However, they are challenging to calculate, as models like Saha-Boltzmann become unreliable for dense, quantum plasmas. Here we present a new variational model for the charge state distribution, along with a simple model for the energy of the configurations that includes the orbital relaxation effect. Comparison with other methods reveals generally good agreement with average atom based calculations, the breakdown of the Saha-Boltzmann method, and mixed agreement with a chemical model. We conclude that the new model gives a relatively inexpensive, but reasonably high fidelity method of calculating the charge state distribution in hot dense plasmas, in local thermodynamic equilibrium.

physics.plasm-ph↗

arXiv2020

Diffusion coefficients in the envelopes of white dwarfs

The diffusion of elements is a key process in understanding the unusual surface composition of white dwarfs stars and their spectral evolution. The diffusion coefficients of Paquette et al. (1986) have been widely used to model diffusion in white dwarfs. We perform new calculations of the coefficients of inter-diffusion and ionic thermal diffusion with 1) a more advanced model that uses a recent modification of the calculation of the collision integrals that is more suitable for the partially ionized, partially degenerate and moderately coupled plasma, and 2) classical molecular dynamics. The coefficients are evaluated for silicon and calcium in white dwarf envelopes of hydrogen and helium. A comparison of our results with Paquette et al. shows that the latter systematically underestimates the coefficient of inter-diffusion yet provides reliable estimates for the relatively weakly coupled plasmas found in nearly all types of stars as well as in white dwarfs with hydrogen envelopes. In white dwarfs with cool helium envelopes (Teff < 15000K), the difference grows to more than a factor of two. We also explored the effect of the ionization model used to determine the charges of the ions and found that it can be a substantial source of discrepancy between different calculations. Finally, we consider the relative diffusion time scales of Si and Ca in the context of the pollution of white dwarf photospheres by accreted planetesimals and find factor of > 3 differences between calculations based on Paquette et al. and our model.

astro-ph.SR↗

arXiv2020

Model for the electrical conductivity in dense plasma mixtures

A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It takes into account partial ionization, ionic structure, and core-valence orthogonality, and uses quantum mechanical calculations of cross sections. Comparison to an existing high fidelity but computationally expensive method reveals good agreement. The new model is computationally efficient and can reach high temperatures. A new mixing rule is also presented that gives reasonably accurate conductivities for high temperature plasma mixtures.

physics.plasm-ph↗

arXiv2019

Tabular Electrical Conductivity for Aluminum

A new Sesame-type table for the electrical conductivity of aluminum is described. The table is based on density functional theory calculations and ranges from 0.001 to 1 times solid density (2.7 g/cm^3 ), and from 0.01 to 1000 eV in temperature. The table is compared to other simulations and to experiments and is generally in good agreement. The high temperature, classical limit of the conductivity is recovered for the highest temperatures and lowest densities. The table is critically evaluated and directions for improvements are discussed.

physics.plasm-ph↗

arXiv2018

Wide Ranging Equation of State with Tartarus: a Hybrid Green's Function/Orbital based Average Atom Code

Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical challenge of making these density functional theory based models work for any temperature, density or nuclear species is formidable. Here we present in detail a hybrid Green's function/orbital based approach that has proved to be stable and accurate for wide ranging conditions. Algorithmic strategies are discussed. In particular the decomposition of the electron density into numerically advantageous parts is presented and a robust and rapid self consistent field method based on a quasi-Newton algorithm is given. Example application to the equation of state of lutetium (Z=71) is explored in detail, including the effect of relativity, finite temperature exchange and correlation, and a comparison to a less approximate method. The hybrid scheme is found to be numerically stable and accurate for lutetium over at least 6 orders of magnitude in density and 5 orders of magnitude in temperature.

physics.comp-ph↗

arXiv2018

High Temperature Electronic Structure with KKR

Modeling high temperature (10's or 100's of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multi-site effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane wave basis sets. Here we explore the KKR Green's function method at these high temperature conditions. The method is all-electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas compared when compared to a plane wave method at low temperature, while being able to access high temperatures.

physics.comp-ph↗

arXiv2017

Potential of mean force for electrical conductivity of dense plasmas

The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. Current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. We present a new way to define this potential, drawing on ideas from classical fluid theory to define a potential of mean force. This new potential results in significantly improved agreement with experiments and bench mark calculations, and includes all the aforementioned physics self-consistently.

physics.plasm-ph↗

arXiv2016

Kubo-Greenwood approach to conductivity in dense plasmas with average atom models

A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much improved agreement with ab initio results for DC conductivity of warm dense hydrogen and beryllium, and for thermal conductivity of hydrogen. We also give and test a slightly modified Ziman-Evans formula for the resistivity that includes a non-free electron density of states, thus removing an ambiguity in the original Ziman-Evans formula. Again results based on this expression are in good agreement with ab initio simulations for warm dense beryllium and hydrogen. However, for both these expressions, calculations of the electrical conductivity of warm dense aluminum lead to poor agreement at low temperatures compared to ab initio simulations.

physics.plasm-ph↗

arXiv2015

Electron transport calculations in warm dense matter using scattering cross sections

The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested through a comparison to accurate but expensive Kohn-Sham density functional theory molecular dynamics (KS-DFT-MD) calculations. The comparison is made for several elements and mixtures and for a wide range of temperatures and densities, and reveals a preferred method that generally gives very good agreement with the KSDFT-MD results, but at a fraction of the computational cost.

physics.plasm-ph↗