Related papers: The hydrogen equation of state at high densities
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…
The influence of a constant uniform magnetic field on the thermodynamic properties of a partially ionized hydrogen plasma is studied. Using the method of Green' s function various interaction contributions to the thermodynamic functions are…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite…
Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…
We calculate the equation of state of dense hydrogen within the chemical picture. Fluid variational theory is generalized for a multi-component system of molecules, atoms, electrons, and protons. Chemical equilibrium is supposed for the…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.
We study hydrogen plasmas at magnetic fields B ~ 10^{12}-10^{13} Gauss, densities ~ 10^{-3}-10^3 g/cc and temperatures T ~ 10^{5.5}-10^{6.5} K, typical of photospheres of middle-aged cooling neutron stars. We construct an analytical free…
There are many interesting physical processes which involve the generation of high density plasmas in large volumes. However, when modeling these systems numerically, the large densities and volumes present a significant computational…
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…
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…
The hydrogen plasma is studied at temperatures T ~ 10^4 - 10^6 K using the free energy minimization method. A simple analytic free energy model is proposed which is accurate at densities up to 1 g/cc and yields convergent internal partition…
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…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
An equation of state for the domain extending from hot gases to cool-dense fluids is formulated for a hydrogen-helium mixture. The physical processes take account of temperature ionization and dissociation, electron degeneracy, Coulomb…
The method of moments is used to calculate the dynamic conductivity of strongly coupled fully ionized hydrogen plasmas. The electron density $n_{e}$ and temperature $T$ vary in the domains $ 10^{21} < n_{e} < 10^{24} {\rm cm}^{-3}$, $10^{4}…