Stopping dynamics of ions passing through correlated honeycomb clusters

A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperature. Numerical results are presented for finite inhomogeneous two-dimensional Fermi-Hubbard models, where the many-electron dynamics in the target are treated fully quantum mechanically and the motion of the projectile is treated classically. The simulations are based on the solution of the two-time Dyson (Keldysh-Kadanoff-Baym) equations using the second-order Born, third-order and T-matrix approximations of the self-energy. As application, we consider protons and helium nuclei with a kinetic energy between 1 and 500 keV/u passing through planar fragments of the two-dimensional honeycomb lattice and, in particular, examine the influence of electron-electron correlations on the energy exchange between projectile and electron system. We investigate the time dependence of the projectile's kinetic energy (stopping power), the electron density, the double occupancy and the photoemission spectrum. Finally, we show that, for a suitable choice of the Hubbard model parameters, the results for the stopping power are in fair agreement with ab-initio simulations for particle irradiation of single-layer graphene.Comment: 13 pages, 12 figure

Configuration Path Integral Monte Carlo Approach to the Static Density Response of the Warm Dense Electron Gas

Precise knowledge of the static density response function (SDRF) of the uniform electron gas (UEG) serves as key input for numerous applications, most importantly for density functional theory beyond generalized gradient approximations. Here we extend the configuration path integral Monte Carlo (CPIMC) formalism that was previously applied to the spatially uniform electron gas to the case of an inhomogeneous electron gas by adding a spatially periodic external potential. This procedure has recently been successfully used in permutation blocking path integral Monte Carlo simulations (PB-PIMC) of the warm dense electron gas [Dornheim \textit{et al.}, Phys. Rev. E in press, arXiv:1706.00315], but this method is restricted to low and moderate densities. Implementing this procedure into CPIMC allows us to obtain exact finite temperature results for the SDRF of the electron gas at \textit{high to moderate densities} closing the gap left open by the PB-PIMC data. In this paper we demonstrate how the CPIMC formalism can be efficiently extended to the spatially inhomogeneous electron gas and present the first data points. Finally, we discuss finite size errors involved in the quantum Monte Carlo results for the SDRF in detail and present a solution how to remove them that is based on a generalization of ground state techniques

Ion-Streaming Induced Order Transition in 3D Dust Clusters

Dust Dynamics Simulations utilizing a dynamical screening approach are performed to study the effect of ion-streaming on the self-organized structures in a three-dimensional spherically confined complex (dusty) plasma. Varying the Mach number M - the ratio of ion drift velocity to the sound velocity, the simulations reproduce the experimentally observed cluster configurations in the two limiting cases: at M=0 strongly correlated crystalline structures consisting of nested spherical shells (Yukawa balls) and, for M\geq1, flow-aligned dust chains, respectively. In addition, our simulations reveal a discontinuous transition between these two limits. It is found that already a moderate ion drift velocity (M\approx0.1) destabilizes the highly ordered Yukawa balls and initiates an abrupt melting transition. The critical value of M is found to be independent of the cluster size

Heat Transport in Confined Strongly Coupled 2D Dust Clusters

Dusty plasmas are a model system for studying strong correlation. The dust grains' size of a few micro-meters and their characteristic oscillation frequency of a few hertz allows for an investigation of many particle effects on an atomic level. In this article, we model the heat transport through an axially confined 2D dust cluster from the center to the outside. The system behaves particularly interesting since heat is not only conducted within the dust component but also transfered to the neutral gas. Fitting the analytical solution to the obtained radial temperature profiles allows to determine the heat conductivity \kheat. The heat conductivity is found to be constant over a wide range of coupling strengths even including the phase transition from solid to liquid here, as it was also found in extended systems by V. Nosenko et al. in 2008 \cite{PhysRevLett.100.025003

Hubbard nanoclusters far from equilibrium

The Hubbard model is a prototype for strongly correlated many-particle systems, including electrons in condensed matter and molecules, as well as for fermions or bosons in optical lattices. While the equilibrium properties of these systems have been studied in detail, the nonequilibrium dynamics following a strong non-perturbative excitation only recently came into the focus of experiments and theory. It is of particular interest how the dynamics depend on the coupling strength and on the particle number and whether there exist universal features in the time evolution. Here, we present results for the dynamics of finite Hubbard clusters based on a selfconsistent nonequilibrium Green functions (NEGF) approach invoking the generalized Kadanoff--Baym ansatz (GKBA). We discuss the conserving properties of the GKBA with Hartree--Fock propagators in detail and present a generalized form of the energy conservation criterion of Baym and Kadanoff for NEGF. Furthermore, we demonstrate that the HF-GKBA cures some artifacts of prior two-time NEGF simulations. Besides, this approach substantially speeds up the numerical calculations and thus presents the capability to study comparatively large systems and to extend the analysis to long times allowing for an accurate computation of the excitation spectrum via time propagation. Our data obtained within the second Born approximation compares favorably with exact diagonalization results (available for up to 13 particles) and are expected to have predictive capability for substantially larger systems in the weak coupling limit

Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas

The static density response of the uniform electron gas is of fundamental importance for numerous applications. Here, we employ the recently developed \textit{ab initio} permutation blocking path integral Monte Carlo (PB-PIMC) technique [T.~Dornheim \textit{et al.}, \textit{New J.~Phys.}~\textbf{17}, 073017 (2015)] to carry out extensive simulations of the harmonically perturbed electron gas at warm dense matter conditions. In particular, we investigate in detail the validity of linear response theory and demonstrate that PB-PIMC allows to obtain highly accurate results for the static density response function and, thus, the static local field correction. A comparison with dielectric approximations to our new \textit{ab initio} data reveals the need for an exact treatment of correlations. Finally, we consider a superposition of multiple perturbations and discuss the implications for the calculation of the static response function

Permutation blocking path integral Monte Carlo: A highly efficient approach to the simulation of strongly degenerate non-ideal fermions

Correlated fermions are of high interest in condensed matter (Fermi liquids, Wigner molecules), cold atomic gases and dense plasmas. Here we propose a novel approach to path integral Monte Carlo (PIMC) simulations of strongly degenerate non-ideal fermions at finite temperature by combining a fourth-order factorization of the density matrix with antisymmetric propagators, i.e., determinants, between all imaginary time slices. To efficiently run through the modified configuration space, we introduce a modification of the widely used continuous space worm algorithm, which allows for an efficient sampling at arbitrary system parameters. We demonstrate how the application of determinants achieves an effective blocking of permutations with opposite signs, leading to a significant relieve of the fermion sign problem. To benchmark the capability of our method regarding the simulation of degenerate fermions, we consider multiple electrons in a quantum dot and compare our results with other ab initio techniques, where they are available. The present permutation blocking path integral Monte Carlo approach allows us to obtain accurate results even for $N=20$ electrons at low temperature and arbitrary coupling, where no other ab initio results have been reported, so far

The ion potential in warm dense matter: wake effects due to streaming degenerate electrons

The effective dynamically screened potential of a classical ion in a stationary flowing quantum plasma at finite temperature is investigated. This is a key quantity for thermodynamics and transport of dense plasmas in the warm dense matter regime. This potential has been studied before within hydrodynamic approaches or based on the zero temperature Lindhard dielectric function. Here we extend the kinetic analysis by including the effects of finite temperature and of collisions based on the Mermin dielectric function. The resulting ion potential exhibits an oscillatory structure with attractive minima (wakes) and, thus, strongly deviates from the static Yukawa potential of equilibrium plasmas. This potential is analyzed in detail for high-density plasmas with values of the Brueckner parameter in the range $0.1 \le r_s \le 1$, for a broad range of plasma temperature and electron streaming velocity. It is shown that wake effects become weaker with increasing temperature of the electrons. Finally, we obtain the minimal electron streaming velocity for which attraction between ions occurs. This velocity turns out to be less than the electron Fermi velocity. Our results allow, for the first time, for reliable predictions of the strength of wake effects in nonequilibrium quantum plasmas with fast streaming electrons showing that these effects are crucial for transport under warm dense matter conditions, in particular for laser-matter interaction, electron-ion temperature equilibration and for stopping power.Comment: Substantially extended version. New figures adde

Correlation effects in strong-field ionization of heteronuclear diatomic molecules

We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated time-dependent generalized-active-space configuration interaction theory [D. Hochstuhl and M. Bonitz, Phys. Rev. A 86, 053424 (2012); S. Bauch, et al., Phys. Rev. A 90, 062508 (2014)] with a prolate spheroidal basis set including localized orbitals and continuum states to describe the bound electrons and the outgoing photoelectron. As an example, we study the strong-field ionization of the two-center four-electron lithium hydride molecule in different intensity regimes. By using single-cycle pulses, two orientations of the asymmetric heteronuclear molecule are investigated: Li-H, with the electrical field pointing from H to Li, and the opposite case of H-Li. The preferred orientation for ionization is determined and we find a transition from H-Li, for low intensity, to Li-H, for high intensity. The influence of electron correlations is studied at different levels of approximation, and we find a significant change in the preferred orientation. For certain intensity regimes, even an interchange of the preferred configuration is observed, relative to the uncorrelated simulations. Further insight is provided by detailed comparisons of photoelectron angular distributions with and without correlation effects taken into account

Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature

The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on accurate thermodynamic data for the UEG. Until recently, the only existing first-principle results had been obtained for $N=33$ electrons with restricted path integral Monte Carlo (RPIMC), for low to moderate density, $r_s = \overline{r}/a_B \gtrsim 1$. This data has been complemented by Configuration path integral Monte Carlo (CPIMC) simulations for $r_s \leq 1$ that substantially deviate from RPIMC towards smaller $r_s$ and low temperature. In this work, we present results from an independent third method---the recently developed permutation blocking path integral Monte Carlo (PB-PIMC) approach [T. Dornheim \textit{et al.}, NJP \textbf{17}, 073017 (2015)] which we extend to the UEG. Interestingly, PB-PIMC allows us to perform simulations over the entire density range down to half the Fermi temperature ($\theta=k_BT/E_F=0.5$) and, therefore, to compare our results to both aforementioned methods. While we find excellent agreement with CPIMC, where results are available, we observe deviations from RPIMC that are beyond the statistical errors and increase with density