Related papers: Path Integral Calculations of the Hydrogen Hugonio…
A path-integral representation for the kernel of the evolution operator of general Hamiltonian systems is reviewed. We study the models with bosonic and fermionic degrees of freedom. A general scheme for introducing boundary conditions in…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…
We compute the energy per particle of normal liquid ${}^3$He in the temperature range $0.15-2$ K using Path Integral Monte Carlo simulations, leveraging a recently proposed method to overcome the sign problem -- a long-standing challenge in…
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…
The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas--Fermi model, the Thomas--Fermi model with quantum and exchange corrections and the Hartree--Fock--Slater model are…
We calculate the equation of state of dense hydrogen within the chemical picture. Fluid variational theory is generalized for a multi-component system of molecules, atoms, electrons, and protons. Chemical equilibrium is supposed for the…
We compute the Hugoniot curves of both neat TATB and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our "Sampling Constraints in Average" (SCA) method (Maillet et al., Applied…
We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to…
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
We present a multiple time step algorithm for hybrid path integral Monte Carlo simulations involving rigid linear rotors. We show how to calculate the quantum torques needed in the simulation from the rotational density matrix, for which we…
Let M be a compact Riemannian manifold without boundary and let H be a self-adjoint generalized Laplace operator acting on sections in a bundle over M. We give a path integral formula for the solution to the corresponding heat equation.…
The path integral formulation of quantum mechanics, i.e., the idea that the evolution of a quantum system is determined as a sum over all the possible trajectories that would take the system from the initial to its final state of its…
A simple algorithm is described to sample permutations of identical particles in Path Integral Monte Carlo (PIMC) simulations of continuum many-body systems. The sampling strategy illustrated here is fairly general, and can be easily…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
The path-integral calculation for the free energy of a spin-1/2 Dirac-fermion gas is performed in spherical polar coordinates for a flat spacetime geometry. Its equivalence with the Cartesian-coordinate representation is explicitly…
Recently a number of theoretical studies of the uniform electron gas (UEG) at finite temperature have appeared that are of relevance for dense plasmas, warm dense matter and laser excited solids and thermodynamic density functional theory…
Being motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC) simulations of degenerate electrons.…