相关论文: Deep Variational Free Energy Calculation of Hydrog…

We developed a deep generative model-based variational free energy approach to the equations of state of dense hydrogen. We employ a normalizing flow network to model the proton Boltzmann distribution and a fermionic neural network to model…

We perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are used to model the free energy through the proton Boltzmann…

We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…

A new variational principle for optimizing thermal density matrices is introduced. As a first application, the variational many body density matrix is written as a determinant of one body density matrices, which are approximated by…

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 construct a new class of phenomenological equations of state for homogeneous matter for use in simulations of hot and dense matter in local thermodynamic equilibrium. We construct a functional form which respects experimental,…

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…

We calculate the hydrogen Hugoniot using ab initio path integral Monte Carlo. We introduce an efficient finite-temperature fixed-node approximation for handling fermions, which includes an optimized mixture of free particle states and…

We calculate the neutron matter equation of state at finite temperature based on low-momentum two- and three-nucleon interactions. The free energy is obtained from a loop expansion around the Hartree-Fock energy, including contributions…

We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We…

The equation of state and the shock Hugoniot of deuterium are calculated using a first-principles approach, for the conditions of the recent shock experiments. We use density functional theory within a classical mapping of the quantum…

We present computational results and tables of the equation-of-state, thermodynamic properties, and shock Hugoniot for hot dense fluid deuterium. The present results are generated using a recently developed chemical model that takes into…

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…

We present and discuss a wide-range hydrogen equation of state model based on a consistent set of ab initio simulations including quantum protons and electrons. Both the process of constructing this model and its predictions are discussed…

We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…

Recent theories of hot-electron relaxation in dense hydrogen or deuterium are examined in the light of recent molecular-dynamics simulations as well as various theoretical developments within the two-temperature model. The theoretical work…

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…

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,…

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…

Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…