Related papers: Monte Carlo results for the hydrogen Hugoniot
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
The static density response of the uniform electron gas is of fundamental importance for numerous applications. Here, we employ the recently developed \textit{ab initio} permutation blocking path integral Monte Carlo (PB-PIMC) technique…
We use a diffusion Monte Carlo method to calculate the lowest energy state of a uniform gas of bosons interacting through different model potentials, both strictly repulsive and with an attractive well. We explicitly verify that at low…
We carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization $\xi$. This allows us to unambiguously quantify the impact of…
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
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…
By Using the variational Monte Carlo (VMC) method, we calculate the 1s{\sigma}_g state energies, the dissociation energies and the binding energies of the hydrogen molecule and its molecular ion in the presence of an aligned magnetic field…
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work,…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the harmonically perturbed uniform electron gas (UEG) for different densities and temperatures. This allows us to study the linear response of the UEG…
The properties of plasmas in the low-density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches.Recently, accurate path-integral Monte Carlo…
In hypersonic rarefied flows, insufficient intermolecular collisions cause significant deviations between translational and rotational temperatures, leading to strong thermal nonequilibrium. For diatomic gases such as nitrogen and oxygen,…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We investigate structures of 2D quantum electron-hole (e-h) plasmas by the direct path integral Monte Carlo method (PIMC) in a wide range of temperature, density and hole-to-electron mass ratio. Our simulation includes a region of…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
We develop an approximation-free Diagrammatic Monte Carlo technique to study fermionic particles interacting with each other simultaneously through both an attractive Coulomb potential and bosonic excitations of the underlying medium.…
We combine Creutz energy conservation with Kawasaki spin exchange to simulate the microcanonical dynamics of a system of interacting particles. Relaxation occurs via Glauber spin-flip activation using a self-consistent temperature.…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…