Related papers: First-Principles Simulations of Warm Dense Lithium…

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…

The temperature equilibration rate in dense hydrogen (for both T_{i}>T_{e} and T_i<T_e) has been calculated with molecular dynamics simulations for temperatures between 10 and 600 eV and densities between 10^{20}/cc to 10^{24}/cc. Careful…

Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…

Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…

The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…

Using path-integral Monte Carlo (PIMC) simulations, we have calculated energy of a crystal composed of atomic nuclei and uniform incompressible electron background in the temperature and density range, covering fully ionized layers of…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…

Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…

Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…

Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…

The \emph{ab initio} path integral Monte Carlo (PIMC) approach is one of the most successful methods in quantum many-body theory. A particular strength of this method is its straightforward access to imaginary-time correlation functions…

Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…

A lattice spin-fermion model for diluted magnetic semiconductors (DMS) is investigated numerically, improving on previously used mean-field (MF) approximations. Curie temperatures are obtained varying the Mn-spin x and hole n densities, and…

A two-temperature magnetohydrodynamic (MHD) model, which evolves the electron and ion temperatures separately, is implemented in the PSI-Tet code and used to model plasma dynamics in the HIT-SI experiment. When compared with…

Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In the last decade, there have been attempts to propose…

High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…

Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…

We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…