Related papers: Path integral Monte Carlo simulations of silicates
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter…
The problem of Relativistic Oscillator has been studied in the framework of Path Integral Monte-Carlo(PIMC) approach. Ultra-relativistic and non-relativistic limits have been discussed. We show that PIMC method can be effectively used for…
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…
We present novel first-principle fermionic path integral Monte Carlo (PIMC) simulation results for a dense partially ionized hydrogen (deuterium) plasma, for temperatures in the range $15,000$K $\leq T \leq 400,000$K and densities $7 \cdot…
Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms, electrons in quantum dots, and warm-dense…
Thermodynamic properties of a strongly coupled quark-gluon plasma (QGP) of constituent quasiparticles are studied by a color path-integral Monte Carlo simulations (CPIMC). For our simulations we have presented QGP partition function in the…
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…
The quantum harmonic oscillator is the fundamental building block to compute thermal properties of virtually any dielectric crystal at low temperatures in terms of phonons, extended further to cases with anharmonic couplings, or even…
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 the results of Monte Carlo simulations on several spin glass models at low temperatures. By using the parallel tempering (Exchange Monte Carlo) technique we are able to equilibrate down to low temperatures, for moderate sizes, and…
Recent experiments have shown that rising the temperature of a dipolar gas under certain conditions leads to a transition to a supersolid state. Here, we employ the path integral Monte Carlo method, which exactly accounts for both thermal…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
Restricted path integral Monte Carlo simulations have been used to calculate the equilibrium properties of deuterium for two densities: 0.674 and 0.838 gcm^-3 (rs = 2.00 and 1.86) in the temperature range of 10000 < T < 1000000 K. Using the…
Carbon-hydrogen plasmas and hydrocarbon materials are of broad interest to laser shock experimentalists, high energy density physicists, and astrophysicists. Accurate equations of state (EOS) of hydrocarbons are valuable for various studies…
We report the quantum phase diagram of a one-dimensional Coulomb wire obtained using the path integral Monte Carlo (PIMC) method. The exact knowledge of the nodal points of this system permits us to find the energy in an exact way, solving…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
We use the path-integral Monte Carlo (PIMC) method and state-of-the-art two-body and three-body potentials to calculate the fourth virial coefficients $D(T)$ of $^4$He and $^3$He as functions of temperature from 2.6K to 2000K. We derive…
A detailed description is provided of a new Worm Algorithm, enabling the accurate computation of thermodynamic properties of quantum many-body systems in continuous space, at finite temperature. The algorithm is formulated within the…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…