Related papers: Path Integral Calculations of the Hydrogen Hugonio…
Finite-temperature, grand-canonical computations based on field theory are widely applied in areas including condensed matter physics, ultracold atomic gas systems, and lattice gauge theory. However, these calculations have computational…
Explicit treatment of many-body Fermi statistics in path integral Monte Carlo (PIMC) results in exponentially scaling computational cost due to the near cancellation of contributions to observables from even and odd permutations. Through…
Path integral Monte Carlo simulations are applied to study dense atomic hydrogen in the regime where the protons form a Wigner crystal. The interaction of the protons with the degenerate electron gas is modeled by Thomas-Fermi screening,…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
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…
We compute quasi-exact \emph{ab initio} path-integral Monte Carlo results for the Matsubara Green's function of the uniform electron gas (UEG) at finite temperature over a broad range of coupling strengths ($r_s=1,\dots,10)$. This allows us…
The viscosity and thermal conductivity of binary, ternary and quaternary mixtures of helium, neon, argon, and krypton at low density are computed for wide ranges of temperature and molar fractions, applying the Chapman-Enskog method. Ab…
We briefly review a hamiltonian path integral formalism developed earlier by one of us. An important feature of this formalism is that the path integral quantization in arbitrary co-ordinates is set up making use of only classical…
The hydrogen plasma is studied at temperatures T ~ 10^4 - 10^6 K using the free energy minimization method. A simple analytic free energy model is proposed which is accurate at densities up to 1 g/cc and yields convergent internal partition…
We offer a new proposal for the Monte Carlo treatment of many-fermion systems in continuous space. It is based upon Diffusion Monte Carlo with significant modifications: correlated pairs of random walkers that carry opposite signs;…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
We adopt the fixed node restricted path integral Monte Carlo method within the "Worm algorithm" to simulate Wigner's Jellium model at finite, non zero, temperatures using free-particle nodes of the density matrix. The new element is that we…
We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 790 GPa is derived from wide range equation of states, where contributions from atomic ionizations are…
We use the path integral approach to a two-dimensional noncommutative harmonic oscillator to derive the partition function of the system at finite temperature. It is shown that the result based on the Lagrangian formulation of the problem,…
We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the…
We present precise path-integral Monte-Carlo results for the thermodynamics of a homogeneous dilute Bose gas. Pressure and energy are calculated as a function of temperature both below and above the Bose-Einstein transition. Specifically,…
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surface computed on the fly from electronic-structure theory.…
We present in detail a formulation of the shell model as a path integral and Monte Carlo techniques for its evaluation. The formulation, which linearizes the two-body interaction by an auxiliary field, is quite general, both in the form of…
We use the two time influence functional method of the path integral approach in order to reduce the dimension of the coupled-channels equations for heavy-ion reactions based on the no-Coriolis approximation. Our method is superior to other…
The calculation of the density matrix for fermions and bosons in the Grand Canonical Ensemble allows an efficient way for the inclusion of fermionic and bosonic statistics at all temperatures. It is shown that in a Path Integral Formulation…