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The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core…
There is growing interest in warm dense matter (WDM) -- an exotic state on the border between condensed matter and plasmas. Due to the simultaneous importance of quantum and correlation effects WDM is complicated to treat theoretically. A…
Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance for cutting-edge technological applications, with inertial…
Recently a number of theoretical studies of the uniform electron gas (UEG) at finite temperature have appeared that are of relevance for dense plasmas, warm dense matter and laser excited solids and thermodynamic density functional theory…
The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in the warm dense matter regime, e.g. dense plasmas and laser excited solids. Also, the quality of density functional theory calculations…
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…
We review the uniform electron gas (UEG) at finite temperature and over a broad density range relevant for warm dense matter (WDM) applications. We provide an overview of different simulation techniques, focusing on recent developments in…
The study of matter under extreme densities and temperatures as they occur e.g. in astrophysical objects and nuclear fusion applications has emerged as one of the most active frontiers in physics, material science, and related disciplines.…
The dynamic structure factor and the eigenmodes of density fluctuations in the uniform liquid $^3$He are studied using a novel non-perturbative approach. This new version of the self-consistent method of moments invokes up to nine sum rules…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
Being motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC) simulations of degenerate electrons.…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of normal liquid $^3$He without any nodal constraints. This allows us to study the effects of temperature on different structural properties like the…
Precise knowledge of the static density response function (SDRF) of the uniform electron gas (UEG) serves as key input for numerous applications, most importantly for density functional theory beyond generalized gradient approximations.…
We compute several ground state properties and the dynamical structure factor of a 0-temperature system of Bosons interacting with the 2D screened Coulomb (2D-SC) potential. We resort to the exact shadow path integral ground state (SPIGS)…
We present the first quasi-exact \textit{ab initio} path integral Monte Carlo (PIMC) results for the dynamic local field correction $\widetilde{G}(\mathbf{q},z_l;r_s,\Theta)$ in the imaginary Matsubara frequency domain, focusing on the…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
In a recent publication [S. Groth \textit{et al.}, PRB (2016)], we have shown that the combination of two novel complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo (CPIMC) [T. Schoof \textit{et al.},…
Analytic mathematical models for the static spin ($G_-$) and density ($G_+$) local field factors for the uniform electron gas (UEG) as functions of wavevector and density are presented. These models closely fit recent quantum Monte Carlo…
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…