arXiv subjects

M. Bonitz

Publications and source records attributed to M. Bonitz.

At least 55 records · Page 3Linked to original sources

arXiv2014

Towards ab initio thermodynamics of the electron gas at strong degeneracy

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 simulations. In particular, restricted path integral Monte Carlo (RPIMC) results became available which, however, due to the Fermion sign problem, are confined to moderate quantum degeneracy, i.e. low to moderate densities. We have recently developed an alternative approach---configuration PIMC [T. Schoof {\em et al.}, Contrib. Plasma Phys. {\bf 51}, 687 (2011)] that allows one to study the so far not accessible high degeneracy regime. Here we present the first step towards UEG simulations using CPIMC by studying implementation and performance of the method for the model case of $N=4$ particles. We also provide benchmark data for the total energy.

cond-mat.quant-gas↗

arXiv2014

Toward a Nonequilibrium Green functions approach to diffusion in strongly coupled finite quantum systems

Transport properties of strongly correlated quantum systems are of central interest in condensed matter, ultracold atoms and in dense plasmas. There, the proper treatment of strong correlations poses a great challenge to theory. Here, we apply a Nonequilibrium Green Functions approach using a lattice model as a basic system. This allow us to treat a finite spatially inhomogeneous system with an arbitrary nonequilibrium initial state. Placing all particles initially to one side of the system allows for a nonequilibrium study of diffusion. Strong correlation effects are incorporated via T-matrix selfenergies.

cond-mat.str-el↗

arXiv2014

Thermodynamics of the quark-gluon plasma at finite chemical potential: color path integral Monte Carlo results

Based on the constituent quasiparticle model of the quark-gluon plasma (QGP), color quantum path-integral Monte-Carlo (PIMC) calculations of the thermodynamic properties of the QGP are performed. We extend our previous zero chemical potential simulations to the QGP at finite baryon chemical potential. The results indicate that color PIMC can be applied not only above the QCD critical temperature $T_c$ but also below $T_c$. Besides reproducing the lattice equation of state our approach yields also valuable additional insight into the internal structure of the QGP, via the pair distribution functions of the various quasiparticles. In particular, the pair distribution function of gluons reflects the existence of gluon-gluon bound states at low temperatures and $μ=175$ MeV, i.e. glueballs, while meson-like bound states are not found.

hep-ph↗

arXiv2014

Coupling Strength in Coulomb and Yukawa One-Component Plasmas

In a non-ideal classical Coulomb one-component plasma (OCP) all thermodynamic properties are known to depend only on a single parameter -- the coupling parameter $Γ$. In contrast, if the pair interaction is screened by background charges (Yukawa OCP) the thermodynamic state depends, in addition, on the range of the interaction via the screening parameter $κ$. How to determine in this case an effective coupling parameter has been a matter of intensive debate. Here we propose a consistent approach for defining and measuring the coupling strength in Coulomb and Yukawa OCPs based on a fundamental structural quantity, the radial pair distribution function (RPDF). The RPDF is often accessible in experiments by direct observation or indirectly through the static structure factor. Alternatively, it is directly computed in theoretical models or simulations. Our approach is based on the observation that the build-up of correlation from a weakly coupled system proceeds in two steps: First, a monotonically increasing volume around each particle becomes devoid of other particles (correlation hole), and second (upon further increase of the coupling), a shell structure emerges around each particle giving rise to growing peaks of the RPDF. Using molecular dynamics simulation, we present a systematic study for the dependence of these features of the RPDF on $Γ$ and $κ$ and derive a simple expression for the effective coupling parameter.

physics.plasm-ph↗

arXiv2014

Introduction to Configuration Path Integral Monte Carlo

In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most successful approaches to first-principle simulations of many-body quantum systems. In this chapter we present a recently developed method---the configuration path integral Monte Carlo (CPIMC) method for moderately coupled, highly degenerate fermions at finite temperatures. It is based on the second quantization representation of the $N$-particle density operator in a basis of (anti-)symmetrized $N$-particle states (configurations of occupation numbers) and allows to tread arbitrary pair interactions in a continuous space. We give a detailed description of the method and discuss the application to electrons or, more generally, Coulomb-interacting fermions. As a test case we consider a few quantum particles in a one-dimensional harmonic trap. Depending on the coupling parameter (ratio of the interaction energy to kinetic energy), the method strongly reduces the sign problem as compared to direct path integral Monte Carlo (DPIMC) simulations in the regime of strong degeneracy which is of particular importance for dense matter in laser plasmas or compact stars. In order to provide a self-contained introduction, the chapter includes a short introduction to Metropolis Monte Carlo methods and the second quantization of quantum mechanics.

cond-mat.stat-mech↗

arXiv2014

Fermionic path integral Monte Carlo results for the uniform electron gas at finite temperature

The uniform electron gas (UEG) at finite temperature has recently attracted substantial interest due to the epxerimental progress in the field of warm dense matter. To explain the experimental data accurate theoretical models for high density plasmas are needed which crucially depend on the quality of the thermodynamic properties of the quantum degenerate correlated electrons. Recent fixed node path integral Monte Carlo (RPIMC) data are the most accurate for the UEG at finite temperature, but they become questionable at high degeneracy when the Brueckner parameter $r_s$ becomes smaller than $1$. Here we present new improved direct fermionic PIMC simulations that are exptected to be more accurate than RPIMC at high densities.

cond-mat.str-el↗

arXiv2014

Ultrafast dynamics of finite Hubbard clusters - a stochastic mean-field approach

Finite lattice models are a prototype for strongly correlated quantum systems and capture essential properties of condensed matter systems. With the dramatic progress in ultracold atoms in optical lattices, finite fermionic Hubbard systems have become directly accessible in experiments, including their ultrafast dynamics far from equilibrium. Here, we present a theoretical approach that is able to treat these dynamics in any dimension and fully includes inhomogeneity effects. The method consists in stochastic sampling of mean-field trajectories and is found to be more accurate and efficient than current nonequilibrium Green functions approaches. This is demonstrated for Hubbard clusters with up to 512 particles in one, two and three dimensions.

cond-mat.str-el↗

arXiv2013

Dynamics of two-dimensional complex plasmas in a magnetic field

We consider a two-dimensional complex plasma layer containing charged dust particles in a perpendicular magnetic field. Computer simulations of both one-component and binary systems are used to explore the equilibrium particle dynamics in the fluid state. The mobility is found to scale with the inverse of the magnetic field strength (Bohm diffusion) for strong fields. For bidisperse mixtures, the magnetic field dependence of the long-time mobility depends on the particle species providing an external control of their mobility ratio. For large magnetic fields, even a two-dimensional model porous matrix can be realized composed by the almost immobilized high-charge particles which act as obstacles for the mobile low-charge particles.

physics.plasm-ph↗

arXiv2013

Comment on "Discussion on `Novel attractive force between ions in quantum plasmas -- failure of simulations based on a density functional approach"

In a recent article [P.K. Shukla, B. Eliasson and M. Akbari-Moghanjoughi, Physica Scripta {\bf 87}, 018202 (2013)] the authors criticized our analysis of the screened proton potential in dense hydrogen that was based on {\em ab initio} density functional theory (DFT) simulations [M. Bonitz, E. Pehlke, and T. Schoof, Phys. Rev. E {\bf 87}, 037102 (2013)]. In particular, they attributed the absence of the Shukla-Eliasson attractive force between protons in the DFT simulations to a failure of DFT. Here we discuss in detail their arguments and show that their conclusions are incorrect.

physics.plasm-ph↗

arXiv2013

Dynamics of Hubbard nano-clusters following strong excitation

The Hubbard model is a prototype for strongly correlated electrons in condensed matter, for molecules and fermions or bosons in optical lattices. While the equilibrium properties of these systems have been studied in detail, the excitation and relaxation dynamics following a perturbation of the system are only poorly explored. Here, we present results for the dynamics of electrons following nonlinear strong excitation that are based on a nonequilibrium Green functions approach. We focus on small systems---"Hubbard nano-clusters"---that contain just a few particles where, in addition to the correlation effects, finite size effects and spatial inhomegeneity can be studied systematically.

cond-mat.str-el↗

arXiv2013

On "Novel attractive forces" between ions in quantum plasmas -- failure of linearized quantum hydrodynamics

In a recent letter [P.K. Shukla and B. Eliasson, Phys. Rev. Lett. 108, 165007 (2012)] the discovery of a new attractive force between protons in a hydrogen plasma was reported that would be responsible for the formation of molecules and of a proton lattice. Here we show, based on ab initio density functional theory calculations, that these predictions are wrong and caused by using linearized quantum hydrodynamics beyond the limits of its applicability.

physics.plasm-ph↗

arXiv2013

Reply to comment of Shukla et al. on 'On "Novel attractive forces" between ions in quantum plasmas - failure of linearized quantum hydrodynamics'

In an earlier paper we demonstrated that the "novel attractive force" between protons in dense hydrogen reported by Shukla and Eliasson based on linearized quantum hydrodynamics (LQHD) is wrong. As benchmark results we used state of the art density functional theory (DFT) simulations. In their response to that paper Shukla et al. (arXiv:1112.5556) claimed that the disagreement is due to a failure of DFT. Here we show - by comparing the properties and limitations of DFT and QHD - that their statements have no scientific basis and that DFT is a suitable benchmark for more approximate approaches such as QHD and LQHD.

physics.plasm-ph↗

arXiv2013

Formation of magnetic nanocolumns during vapor phase deposition of a metal-polymer nanocomposite: experiments and kinetic Monte Carlo simulations

Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation of spherical metallic nanoparticles in the organic matrix, while nanocolumns are only obtained under very specific conditions. Experiments\cite{Grev+06} have shown that co-evaporation of the metallic and organic components in a simple single-step process can give rise to the formation of ultrahigh-density Fe-Ni-Co nanocolumnar structures embedded in a fluoropolymer matrix. Here we present a kinetic Monte Carlo approach which is based on an new model involving the depression of the melting point on the nanoscale and a critical nanoparticle size required for solidification. In addition we present new experimental results down to a deposition temperature of \cel{-70} and also report the magnetic properties. The simulations provide a detailed understanding of the transition from spherical cluster growth to formation of elongated structures and are in quantitative agreement with the experiments.

cond-mat.mtrl-sci↗

arXiv2013

Color path-integral Monte-Carlo simulations of quark-gluon plasma: Thermodynamic and transport properties

Based on the quasiparticle model of the quark-gluon plasma (QGP), a color quantum path-integral Monte-Carlo (PIMC) method for calculation of thermodynamic properties and -- closely related to the latter -- a Wigner dynamics method for calculation of transport properties of the QGP are formulated. The QGP partition function is presented in the form of a color path integral with a new relativistic measure instead of the Gaussian one traditionally used in the Feynman-Wiener path integral. It is shown that the PIMC method is able to reproduce the lattice QCD equation of state at zero baryon chemical potential at realistic model parameters (i.e. quasiparticle masses and coupling constant) and also yields valuable insight into the internal structure of the QGP. Our results indicate that the QGP reveals quantum liquid-like (rather than gas-like) properties up to the highest considered temperature of 525 MeV. The pair distribution functions clearly reflect the existence of gluon-gluon bound states, i.e. glueballs, at temperatures just above the phase transition, while meson-like $q\bar{q}$ bound states are not found. The calculated self-diffusion coefficient agrees well with some estimates of the heavy-quark diffusion constant available from recent lattice data and also with an analysis of heavy-quark quenching in experiments on ultrarelativistic heavy ion collisions, however, appreciably exceeds other estimates. The lattice and heavy-quark-quenching results on the heavy-quark diffusion are still rather diverse. The obtained results for the shear viscosity are in the range of those deduced from an analysis of the experimental elliptic flow in ultrarelativistic heavy ions collisions, i.e. in terms the viscosity-to-entropy ratio, $1/4π< η/S < 2.5/4π$, in the temperature range from 170 to 440 MeV.

nucl-th↗

arXiv2012

Phase diagram of bilayer electron-hole plasmas

We investigate exciton bound-state formation and crystallization effects in two-dimensional electron-hole bilayers. Performing unbiased path integral Monte Carlo simulations all quantum and Coulomb correlation effects are treated on first principles. We analyze diverse pair distribution functions in dependence on the layer separation, particle density and hole-to-electron mass ratio and derive a schematic phase diagram for the neutral mass-asymmetric bilayer system. Our simulations reveal a great variety of possible phases namely an exciton gas, an exciton crystal, an electron-hole liquid and a hole crystal embedded in an electron gas.

cond-mat.str-el↗

arXiv2012

Few-particle quantum dynamics---comparing Nonequilibrium Green's functions with the generalized Kadanoff-Baym ansatz to density operator theory

The nonequilibrium description of quantum systems requires, for more than two or three particles, the use of a reduced description to be numerically tractable. Two possible approaches are based on either reduced density matrices or nonequilibrium Green's functions (NEGF). Both concepts are formulated in terms of hierarchies of coupled equations---the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for the reduced density operators and the Martin-Schwinger-hierarchy (MS) for the Green's functions, respectively. In both cases, similar approximations are introduced to decouple the hierarchy, yet still many questions regarding the correspondence of both approaches remain open.

cond-mat.str-el↗

arXiv2012

The generalized Kadanoff-Baym ansatz. Computing nonlinear response properties of finite systems

For a minimal Hubbard-type system at different interaction strengths U, we investigate the density-response for an excitation beyond the linear regime using the generalized Kadanoff-Baym ansatz (GKBA) and the second Born (2B) approximation. We find strong correlation features in the response spectra and establish the connection to an involved double excitation process. By comparing approximate and exact Green's function results, we also observe an anomalous U-dependence of the energy of this double excitation in 2B+GKBA. This is in accordance with earlier findings [K. Balzer et al., EPL 98, 67002 (2012)] on double excitations in quantum wells.

cond-mat.str-el↗

arXiv2012

Nonequilibrium Green's function approach to the pair distribution function of quantum many-body systems out of equilibrium

The pair distribution function (PDF) is a key quantity for the analysis of correlation effects of a quantum system both in equilibrium and far from equilibrium. We derive an expression for the PDF in terms of the single-particle Green's functions---the solutions of the Keldysh/Kadanoff-Baym equations in the two-time plane---for a one- or two-component system. The result includes initial correlations and generalizes previous density matrix expressions from single-time quantum kinetic theory. Explicit expressions for the PDF are obtained in second Born approximation.

cond-mat.str-el↗