Equation of state of partially ionized hydrogen and deuterium plasma revisited.

We present improved first-principle fermionic path integral Monte Carlo (PIMC) simulation results for a dense partially ionized hydrogen (deuterium) plasma, for temperatures in the range 15000K≤T≤400000K and densities 7×10^{-7}g/cm^{3}≤ρ_{H}≤0.085g/cm^{3} (1.4×10^{-6}g/cm^{3}≤ρ_{D}≤0.17g/cm^{3}), corresponding to 100≥r_{s}≥2, where r_{s}=r[over ¯]/a_{B} is the ratio of the mean interparticle distance to the Bohr radius. These simulations are based on the fermionic propagator PIMC (FP-PIMC) approach in the grand canonical ensemble [Filinov et al., Contrib. Plasma Phys. 61, e202100112 (2021)0863-104210.1002/ctpp.202100112] and fully account for correlation and quantum degeneracy and spin effects. For the application to hydrogen and deuterium, we develop a combination of the fourth-order factorization and the pair product ansatz for the density matrix. Moreover, we avoid the fixed node approximation that may lead to uncontrolled errors in restricted PIMC (RPIMC). Our results allow us to critically reevaluate the accuracy of the RPIMC simulations for hydrogen by Hu et al. [Phys. Rev. B 84, 224109 (2011)1098-012110.1103/PhysRevB.84.224109] and of various chemical models. The deviations are generally found to be small, but for the lowest temperature, T=15640 K they reach several percent. We present detailed tables with our first principles results for the pressure and energy isotherms. We expect our updated results will serve as a valuable benchmark for comparison with other methods.

Dynamic properties and the roton mode attenuation in liquid 3He: ab initio study within the self-consistent method of moments.

The dynamic structure factor and the eigenmodes of density fluctuations in liquid 3He are studied using a novel non-perturbative approach. This new version of the self-consistent method of moments invokes up to nine sum rules and other exact relations, the two-parameter Shannon information entropy maximization procedure, and the ab initio path integral Monte Carlo simulations which provide necessary reliable input information on the system static properties. Detailed analysis is performed of the collective excitations dispersion relations, the modes' decrements and the static structure factor of 3He at the saturated vapour pressure. The results are compared to available experimental data by Albergamo et al. (Albergamo et al. 2007 Phys. Rev. Lett. 99, 205301. (doi:10.1103/PhysRevLett.99.205301)) and Fåk et al. (Fåk et al. 1994 J. Low Temp. Phys. 97, 445-487. (doi:10.1007/BF00754303)). The theory reveals a clear signature of the roton-like feature in the particle-hole segment of the excitation spectrum with a significant reduction of the roton decrement in the wavenumber range [Formula: see text]. The observed roton mode remains a well-defined collective mode even in the particle-hole band, where it is strongly damped. The existence of the roton-like mode in the bulk liquid 3He is confirmed like in other quantum fluids. The phonon branch of the spectrum is in a reasonable agreement with the same experimental data. This article is part of the theme issue 'Dynamic and transient processes in warm dense matter'.

Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties.

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. Particular emphasis is put onto the uniform electron gas in the warm dense matter regime. We carry out PIMC simulations of up to N = 100 electrons and investigate exchange-cycle frequencies, which are found not to follow any simple exponential law even in the case of ideal fermions due to the finite size of the simulation box. Moreover, we introduce a permutation-cycle correlation function, which allows us to analyze the joint probability to simultaneously find cycles of different lengths within a single configuration. Again, we find that finite-size effects predominate the observed behavior. Finally, we briefly consider an inhomogeneous system, namely, electrons in a 2D harmonic trap. We expect our results to be of interest for the further development of fermionic PIMC methods, in particular, to alleviate the notorious fermion sign problem.

Temperature-dependent quantum pair potentials and their application to dense partially ionized hydrogen plasmas.

Extending our previous work [J. Phys. A 36, 5957 (2003)]], we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: (i) the diagonal Kelbg potential, (ii) the off-diagonal Kelbg potential, (iii) the improved diagonal Kelbg potential, (iv) an effective potential obtained with the Feynman-Kleinert variational principle, and (v) the "exact" quantum pair potential derived from the two-particle density matrix. For the improved diagonal Kelbg potential, a simple temperature-dependent fit is derived which accurately reproduces the "exact" pair potential in the whole temperature range. The derived pseudopotentials are then used in path integral Monte Carlo and molecular-dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about 60 000 K. Finally, we point out an interesting relationship between the quantum potentials and the effective potentials used in density-functional theory.

Simulation of wave packet tunneling of interacting identical particles.

We demonstrate a different method of simulation of nonstationary quantum processes, considering the tunneling of two interacting identical particles, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based on the Wigner representation of quantum mechanics. In the context of this method ensembles of classical trajectories are used to solve quantum Wigner-Liouville equation. These classical trajectories obey Hamiltonian-like equations, where the effective potential consists of the usual classical term and the quantum term, which depends on the Wigner function and its derivatives. The quantum term is calculated using local distribution of trajectories in phase space, therefore, classical trajectories are not independent, contrary to classical molecular dynamics. The developed WMD method takes into account the influence of exchange and interaction between particles. The role of direct and exchange interactions in tunneling is analyzed. The tunneling times for interacting particles are calculated.

Wigner crystallization in mesoscopic 2d electron systems.

Wigner crystallization of electrons in 2D quantum dots is reported. It proceeds in two stages: (i) via radial ordering of electrons on shells and (ii) freezing of the intershell rotation. The phase boundary of the crystal is computed in the whole temperature-density plane, and the influences of quantum effects and the particle number are analyzed.