Related papers: Path integral Monte Carlo simulations and analytic…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) in the high-temperature regime, $8\leq\theta=k_\textnormal{B}T/E_\textnormal{F}\leq128$. This allows us to study the…
A strongly coupled plasma of quark and gluon quasiparticles at temperatures from $ 1.1 T_c$ to $3 T_c$ is studied by path integral Monte Carlo simulations. This method extends previous classical nonrelativistic simulations based on a color…
Path integral Monte Carlo (PIMC) simulations have become an important tool for the investigation of the statistical mechanics of quantum systems. I discuss some of the history of applying the Monte Carlo method to non-relativistic quantum…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
Path integral Monte Carlo (PIMC) simulations of liquid helium at negative pressure have been carried out for a temperature range from the critical temperature to below the superfluid transition. We have calculated the temperature dependence…
The study of matter at extreme densities and temperatures as they occur in astrophysical objects and state-of-the art experiments with high-intensity lasers is of high current interest for many applications. While no overarching theory for…
We calculate the hydrogen Hugoniot using ab initio path integral Monte Carlo. We introduce an efficient finite-temperature fixed-node approximation for handling fermions, which includes an optimized mixture of free particle states and…
The properties of plasmas in the low-density limit are described by virial expansions. Analytical expressions are known from Green's function approaches only for the first three virial coefficients. Accurate path integral Monte Carlo (PIMC)…
The new {\em ab initio} quantum path integral Monte Carlo approach has been developed and applied for the entropy difference calculations for the strongly coupled degenerated uniform electron gas (UEG), a well--known model of simple metals.…
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…
We present diffusion Monte Carlo (DMC) and path-integral Monte Carlo (PIMC) calculations of a one-dimensional Bose system with realistic interparticle interactions in a periodic external potential. Our main aim is to test the predictions of…
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 path-integral Monte Carlo estimator for calculating the dipole polarizability of interacting Coulomb plasma in the long-wavelength limit, i.e., the optical region. We present comprehensive details and method validation studies…
We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without…
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…
We present extensive new ab initio path integral Monte Carlo (PIMC) results for an electron gas at warm dense matter conditions that is subject to multiple harmonic perturbations. In addition to the previously investigated nonlinear effects…
The \emph{ab initio} path integral Monte Carlo (PIMC) method is one of the most successful methods in statistical physics, quantum chemistry and related fields, but its application to quantum degenerate Fermi systems is severely hampered by…
In plasma edge simulations, kinetic Monte Carlo (MC) is often used to simulate neutral particles and estimate source terms. For large-sized reactors, like ITER and DEMO, high particle collision rates lead to a substantial computational cost…
We compare Path Integral Monte Carlo calculations by Militzer and Pollock (Phys. Rev. B 71, 134303, 2005) of Coulomb tunneling in nuclear reactions in dense matter to semiclassical calculations assuming WKB Coulomb barrier penetration…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…