Related papers: Coupled Electron-Ion Monte Carlo simulation of hyd…

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…

We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…

The response of the uniform electron gas (UEG) to an external perturbation is of paramount importance for many applications. Recently, highly accurate results for the static density response function and the corresponding local field…

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…

Bose-Einstein condensation has been experimentally found to take place in finite trapped systems when one of the confining frequencies is increased until the gas becomes effectively two-dimensional (2D). We confirm the plausibility of this…

We compute the electrical conductivity for liquid hydrogen at high pressure using quantum Monte Carlo. The method uses Coupled Electron-Ion Monte Carlo to generate configurations of liquid hydrogen. For each configuration correlated…

Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…

Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…

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…

The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is…

A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…

Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…

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…

Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

We use Monte Carlo simulations to examine the simplest model of an ionic liquid, called the restricted primitive model, at a metal surface. We find that at moderately low temperatures the capacitance of the metal/ionic liquid interface is…

Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…

Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…

A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is to construct an approximately…