arXiv subjects

T. Dornheim

Publications and source records attributed to T. Dornheim.

17 recordsLinked to original sources

arXiv2026

Quantum effects in plasmas

The year 2025 had been designated by UNESCO as the International Year of Quantum Science and Technology. 125 years ago Max Planck's discovery of radiation quanta started the quantum era and 100 years ago quantum mechanics was discovered by Schroedinger, Heisenberg, Bohr, Pauli, Dirac, Born, Fermi and many others. By now, quantum mechanics is the theoretical foundation of most fields of physics and chemistry, and it is the basis for modern nanotechnology. How about plasma physics? How important are quantum effects in plasmas? In what experiments quantum effects are observed and where do they govern the behavior of plasmas? How can these effects be treated theoretically and via computer simulations? Starting with a brief historical overview we discuss the broad parameter range that is characteristic for plasmas and outline where quantum effects are relevant. This is the case primarily for warm dense matter and inertial fusion plasmas. We provide an overview on the theoretical quantum methods that are available for these dense plasmas and how their respective advantages can be combined in order to achieve predictive capability. The key is a downfolding approach that is based on first principles simulations.

physics.plasm-ph↗

arXiv2025

Scaling of thin wire cylindrical compression after 100 fs Joule surface heating with material, diameter and laser energy

We present the first systematic experimental validation of return-current-driven implosion scaling in micrometer-sized wires irradiated by femtosecond laser pulses. Employing XFEL-based imaging with sub-micrometer spatial and femtosecond temporal resolution, supported by hydrodynamic and particle-in-cell simulations, we reveal how return current density depends precisely on wire diameter, material properties, and incident laser energy. We identify deviations from simple theoretical predictions due to geometrically influenced electron escape dynamics. These results refine and confirm the scaling laws essential for predictive modeling in high-energy-density physics and inertial fusion research.

physics.plasm-ph↗

arXiv2024

From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme conditions is density functional theory (DFT). Various flavors of DFT methods are being actively used to study material properties at extreme conditions, such as in warm dense matter, dense plasmas, and nuclear physics applications. In this review, we focus on the warm dense matter regime, which occurs in the core of giant planets and stellar atmospheres, and as a transient state in inertial confinement fusion experiments. We discuss the connection between linear density response functions and free energy functionals as well as the utility of the linear response formalism for the construction of advanced functionals. As a new result, we derive the stiffness theorem linking the change in the intrinsic free energy to the density response properties of electrons. We review and summarize recent works that assess various exchange-correlation (XC) functionals for an inhomogeneous electron gas that is perturbed by a harmonic external field and for warm dense hydrogen using exact path integral quantum Monte Carlo data as an unassailable benchmark. This constitutes a valuable guide for selecting an appropriate XC functional for DFT calculations in the context of investigating the inhomogeneous electronic structure of warm dense matter. We stress that correctly simulating the strongly perturbed electron gas necessitates the correct UEG limit of the XC and non-interacting free-energy functionals.

physics.plasm-ph↗

arXiv2022

Classical bridge functions in classical and quantum plasma liquids

Bridge functions, the missing link in the exact description of strong correlations, are indirectly extracted from specially designed molecular dynamics simulations of classical one-component plasma liquids and accurately parameterized. Their incorporation into an advanced integral equation theory description of Yukawa one-component plasma liquids and a novel dielectric formalism scheme for quantum one-component plasma liquids leads to an unprecedented agreement with available molecular dynamics simulations and new ab initio path integral Monte Carlo simulations, respectively.

physics.plasm-ph↗

arXiv2021

Integral equation theory based dielectric scheme for strongly coupled electron liquids

In a recent paper, Lucco Castello et al. [arXiv:2107.03537] provided an accurate parametrization of classical one-component plasma bridge functions that was embedded in a novel dielectric scheme for strongly coupled electron liquids. Here, this approach is rigorously formulated, its set of equations is formally derived and its numerical algorithm is scrutinized. Systematic comparison with available and new path integral Monte Carlo simulations reveals a rather unprecedented agreement especially in terms of the interaction energy and the long wavelength limit of the static local field correction.

cond-mat.stat-mech↗

arXiv2021

Thermal Signals from Collective Electronic Excitations in Inhomogeneous Warm Dense Matter

We predict the emergence of novel collective electronic excitations in warm dense matter with an inhomogeneous electronic structure based on first-principles calculations. The emerging modes are controlled by the imposed perturbation amplitude. They include satellite signals around the standard plasmon feature, transformation of plasmons to optical modes, and double-plasmon modes. Most importantly, these modes exhibit a pronounced dependence on the temperature. This makes them potentially invaluable for the diagnostics of plasma parameters in the warm dense matter regime. We demonstrate that these modes can be probed with present experimental techniques.

physics.plasm-ph↗

arXiv2021

Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles

Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements common first-principles methods for many-fermion systems and enables simulations at larger length and longer time scales. While the quantum Bohm potential is central to QHD, we illustrate its failure for strong perturbations. We extend QHD to this regime by utilizing the many-fermion quantum Bohm potential. This opens up the path to more accurate simulations in strongly perturbed warm dense matter, inhomogeneous quantum plasmas, and on nano-structure surfaces at scales unattainable with first-principles algorithms. The many-fermion quantum Bohm potential might also have important astrophysical applications in developing conformal-invariant cosmologies.

physics.plasm-ph↗

arXiv2020

Restricted configuration path integral Monte Carlo

Quantum Monte Carlo belongs to the most accurate simulation techniques for quantum many-particle systems. However, for fermions, these simulations are hampered by the sign problem that prohibits simulations in the regime of strong degeneracy. The situation changed with the development of configuration path integral Monte Carlo (CPIMC) by Schoof \textit{et al.} [T. Schoof \textit{et al.}, Contrib. Plasma Phys. \textbf{51}, 687 (2011)] that allowed for the first \textit{ab initio} simulations for dense quantum plasmas. CPIMC also has a sign problem that occurs when the density is lowered, i.e. in a parameter range that is complementary to traditional QMC formulated in coordinate space. Thus, CPIMC simulations for the warm dense electron gas are limited to small values of the Brueckner parameter -- the ratio of the interparticle distance to the Bohr radius -- $r_s=\bar{r}/a_B \lesssim 1$. In order to reach the regime of stronger coupling (lower density) with CPIMC, here we investigate additional restrictions on the Monte Carlo procedure. In particular, we introduce two different versions of "restricted CPIMC" where certain sign changing Monte Carlo updates are being omitted. Interestingly, one of the methods (RCPIMC) has no sign problem at all, but it is less accurate than RCPIMC+ which neglects only a smaller class of the Monte Carlo steps. Here we report extensive simulations for the ferromagnetic uniform electron gas with which we investigate the properties and accuracy of RCPIMC and RCPIMC+. Further, we establish the parameter range in the density-temperature plane where these simulations are both feasible and accurate. The conclusion is that RCPIMC and RCPIMC+ work best at temperatures in the range of $Θ\sim 0.1\dots 0.5$ allowing to reach density parameters up to $r_s \sim 3\dots 5$, thereby partially filling a gap left open by existing \textit{ab initio} QMC methods.

physics.comp-ph↗

arXiv2020

Ab initio simulation of warm dense matter

Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat theoretically. This is due to the simultaneous appearance of quantum degeneracy, Coulomb correlations and thermal effects, as well as the overlap of plasma and condensed phases. Recent breakthroughs are due to the successful application of density functional theory (DFT) methods which, however, often lack the necessary accuracy and predictive capability for WDM applications. The situation has changed with the availability of the first \textit{ab initio} data for the exchange-correlation free energy of the warm dense uniform electron gas (UEG) that were obtained by quantum Monte Carlo (QMC) simulations, for recent reviews, see Dornheim \textit{et al.}, Phys. Plasmas \textbf{24}, 056303 (2017) and Phys. Rep. \textbf{744}, 1-86 (2018). In the present article we review recent further progress in QMC simulations of the warm dense UEG: namely, \textit{ab initio} results for the static local field correction $G(q)$ and for the dynamic structure factor $S(q,ω)$. These data are of key relevance for the comparison with x-ray scattering experiments at free electron laser facilities and for the improvement of theoretical models. In the second part of this paper we discuss simulations of WDM out of equilibrium. The theoretical approaches include Born-Oppenheimer molecular dynamics, quantum kinetic theory, time-dependent DFT and hydrodynamics. Here we analyze strengths and limitations of these methods and argue that progress in WDM simulations will require a suitable combination of all methods. A particular role might be played by quantum hydrodynamics, and we concentrate on problems, recent progress, and possible improvements of this method.

physics.plasm-ph↗

arXiv2020

Energy loss and friction characteristics of electrons at warm dense matter and non-ideal dense plasma conditions

We investigate the energy loss characteristics of warm dense matter (WDM) and dense plasmas concentrating on the influence of electronic correlations. The basis for our analysis is a recently developed ab initio Quantum Monte-Carlo (QMC) based machine-learning representation of the static local field correction (LFC) [Dornheim et al., J. Chem. Phys. 151, 194104 (2019)], which provides an accurate description of the dynamical density response function of the electron gas at the considered parameters. We focus on the polarization-induced stopping power due to free electrons, the friction function, and the straggling rate. In addition, we compute the friction coefficient which constitutes a key quantity for the adequate Langevin dynamics simulation of ions. Considering typical experimental WDM parameters with partially degenerate electrons, we find that the friction coefficient is of the order of $γ/ω_{pi}=0.01$, where $ω_{pi}$ is the ionic plasma frequency. This analysis is performed by comparing QMC based data to results from the random phase approximation (RPA), the Mermin dielectric function, and the Singwi-Tosi-Land-Sjölander (STLS) approximation. It is revealed that the widely used relaxation time approximation (Mermin dielectric function) has severe limitations regarding the description of the energy loss properties of correlated partially degenerate electrons. Moreover, by comparing QMC based data with the results obtained using STLS, we find that energy loss properties are not sensitive to the inaccuracy of the static LFC at large wave numbers $k/k_{F}>2$ (with $k_F$ being the usual Fermi wave number), but that a correct description of the static LFC at $k/k_{F}\lesssim 1.5$ is important.

physics.plasm-ph↗

arXiv2019

Dynamical structure factor of strongly coupled ions in a dense quantum plasma

The dynamical structure factor (DSF) of strongly coupled ions in dense plasmas with partially and strongly degenerate electrons is investigated. The main focus is on the impact of electronic correlations (non-ideality) on the ionic DSF. The latter is computed by carrying out molecular dynamics (MD) simulations with a screened ion-ion interaction potential. The electronic screening is taken into account by invoking the Singwi-Tosi-Land-Sjölander approximation, and compared to the MD simulation data obtained considering the electronic screening in the random phase approximation and using the Yukawa potential. %This allows us to gain insight into the impact of the electronic non-ideality on the ionic DSF. We find that electronic correlations lead to lower values of the ion-acoustic mode frequencies and to an extension of the applicability limit with respect to the wave-number of a hydrodynamic description. Moreover, we show that even in the limit of weak electronic coupling, electronic correlations have a non-negligible impact on the ionic longitudinal sound speed. Additionally, the applicability of the Yukawa potential with an adjustable screening parameter is discussed, which will be of interest, e.g., for the interpretation of experimental results for the ionic DSF of dense plasmas.

physics.plasm-ph↗

arXiv2018

\textit{Ab Initio} Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter

The accurate description of electrons at extreme density and temperature is of paramount importance for, e.g., the understanding of astrophysical objects and inertial confinement fusion. In this context, the dynamic structure factor $S(\mathbf{q},ω)$ constitutes a key quantity as it is directly measured in X-ray Thomson (XRTS) scattering experiments and governs transport properties like the dynamic conductivity. In this work, we present the first \textit{ab initio} results for $S(\mathbf{q},ω)$ by carrying out extensive path integral Monte Carlo simulations and developing a new method for the required analytic continuation, which is based on the stochastic sampling of the dynamic local field correction $G(\mathbf{q},ω)$. In addition, we find that the so-called static approximation constitutes a promising opportunity to obtain high-quality data for $S(\mathbf{q},ω)$ over substantial parts of the warm dense matter regime.

physics.plasm-ph↗

arXiv2018

Structural characteristics of strongly coupled ions in a dense quantum plasma

The structural properties of strongly coupled ions in dense plasmas with moderately to strongly degenerate electrons are investigated in the framework of the one-component plasma model of ions interacting through a screened pair interaction potential. Special focus is put on the description of the electronic screening in the Singwi-Tosi-Land-Sjoelander (STLS) approximation. Different crosschecks and analyses using ion potentials obtained from ground-state quantum Monte Carlo data, the random phase approximation (RPA), and existing analytical models are presented for the computation of the structural properties, such as the pair distribution and the static structure factor, of strongly coupled ions. The results are highly sensitive to the features of the screened pair interaction potential. This effect is particularly visible in the static structure factor. The applicability range of the screened potential computed from STLS is identified in terms of density and temperature of the electrons. It is demonstrated that at r_s > 1, where rs is the ratio of the mean inter-electronic distance to the Bohr radius, electronic correlations beyond RPA have a non-negligible effect on the structural properties. Additionally, the applicability of the hypernetted chain approximation for the calculation of the structural properties using the screened pair interaction potential is analyzed employing the effective coupling parameter approach.

physics.plasm-ph↗

arXiv2017

Ion Potential in Non-ideal Dense Quantum Plasmas

The screened ion potential in non-ideal dense quantum plasmas is investigated by invoking the Singwi-Tosi-Land-Sjölander approximation for the electronic local field correction at densities $r_s\lesssim 2$ and degeneracy parameters $θ\lesssim 1$, where $r_s$ is the ratio of the mean inter-particle distance to the first Bohr radius, and $θ$ is the ratio of the thermal energy to the Fermi energy of the electrons. Various cross-checks with ion potentials obtained from ground state quantum Monte-Carlo data, the random phase approximation, as well as with existing analytical models are presented. Further, the importance of the electronic correlation effects for the dynamics in strongly coupled ionic subsystems for $0.1\leq r_s\leq 2$ is discussed.

physics.plasm-ph↗

arXiv2016

Ab Initio Quantum Monte Carlo Simulations of the Uniform Electron Gas without Fixed Nodes II: Unpolarized Case

In a recent publication [S. Groth \textit{et al.}, PRB (2016)], we have shown that the combination of two novel complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo (CPIMC) [T. Schoof \textit{et al.}, PRL \textbf{115}, 130402 (2015)] and permutation blocking path integral Monte Carlo (PB-PIMC) [T. Dornheim \textit{et al.}, NJP \textbf{17}, 073017 (2015)], allows for the accurate computation of thermodynamic properties of the spin-polarized uniform electron gas (UEG) over a wide range of temperatures and densities without the fixed-node approximation. In the present work, we extend this concept to the unpolarized case, which requires non-trivial enhancements that we describe in detail. We compare our new simulation results with recent restricted path integral Monte Carlo data [E. Brown \textit{et al}., PRL \textbf{110}, 146405 (2013)] for different energy contributions and pair distribution functions and find, for the exchange correlation energy, overall better agreement than for the spin-polarized case, while the separate kinetic and potential contributions substantially deviate.

cond-mat.str-el↗

arXiv2015

Ab Initio Quantum Monte Carlo Simulations of the Uniform Electron Gas without Fixed Nodes

The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in the warm dense matter regime, e.g. dense plasmas and laser excited solids. Also, the quality of density functional theory calculations crucially relies on the availability of accurate data for the exchange-correlation energy. Recently, new benchmark results for the N = 33 spin-polarized electrons at high density, r_s = r/a_B <= 4 and low temperature, have been obtained with the configuration path integral Monte Carlo (CPIMC) method [T. Schoof et al., Phys. Rev. Lett. 115, 130402 (2015)]. To achieve these results, the original CPIMC algorithm [T. Schoof et al., Contrib. Plasma Phys. 51, 687 (2011)] had to be further optimized to cope with the fermion sign problem (FSP). It is the purpose of this paper to give detailed information on the manifestation of the FSP in CPIMC simulations of the UEG and to demonstrate how it can be turned into a controllable convergence problem. In addition, we present new thermodynamic results for higher temperatures. Finally, to overcome the limitations of CPIMC towards strong coupling, we invoke an independent method|the recently developed permutation blocking path integral Monte Carlo approach [T. Dornheim et al., accepted for publication in J. Chem Phys., arXiv:1508.03221]. The combination of both approaches is able to yield ab initio data for the UEG over the entire density range, above a temperature of about one half of the Fermi temperature. Comparison with restricted path integral Monte Carlo data [E. W. Brown et al., Phys. Rev. Lett. 110, 146405 (2013)] allows us to quantify the systematic error arising from the free particle nodes.

cond-mat.str-el↗

arXiv2014

Superfluidity of strongly correlated bosons in two- and three-dimensional traps

We analyze the superfluid phase transition of harmonically confined bosons with long-range interaction in both two and three dimensions in a broad parameter range from weak to strong coupling. We observe that the onset of superfluidity occurs in $3D$ at significantly lower temperatures compared to $2D$. This is demonstrated to be a quantum degeneracy effect. In addition, the spatial distribution of superfluidity across the shells of the clusters is investigated. It is found that superfluidity is substantially reduced in the outer layers due to increased correlation effects.

cond-mat.quant-gas↗