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تسجيل مستخدم جديدNonlinear Density Response and Higher Order Correlation Functions in Warm Dense Matter
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In a recent letter [textit{Phys.~Rev.~Lett.}~textbf{125}, 085001 (2020)], Dornheim textit{et al.}~have presented the first textit{ab initio} path integral Monte Carlo (PIMC) results for the nonlinear electronic density response at warm dense matter (WDM) conditions. In the present work, we extend these considerations by exploring the relation between the nonlinear response and three-/four-body correlation functions from many-body theory. In particular, this connection directly implies a comparably increased sensitivity of the nonlinear response to electronic exchange-correlation (XC) effects, which is indeed confirmed by our analysis over the entire relevant range of densities ($r_s=0.5,dots,10$) and temperatures ($theta=0.01,dots,4$). Finally, our work suggests the possibility of deliberately probing the nonlinear regime to experimentally probe three- and potentially even four-body correlation functions in WDM.
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In a recent Letter [T.~Dornheim emph{et al.}, Phys.~Rev.~Lett.~textbf{125}, 085001 (2020)], we have presented the first emph{ab initio} results for the nonlinear density response of electrons in the warm dense matter regime. In the present work, we e
xtend these efforts by carrying out extensive new path integral Monte Carlo (PIMC) simulations of a emph{ferromagnetic} electron gas that is subject to an external harmonic perturbation. This allows us to unambiguously quantify the impact of spin-effects on the nonlinear density response of the warm dense electron gas. In addition to their utility for the description of warm dense matter in an external magnetic field, our results further advance our current understanding of the uniform electron gas as a fundamental model system, which is important in its own right.
In a recent Letter, Dornheim et al. [PRL 125, 085001 (2020)] have investigated the nonlinear density response of the uniform electron gas in the warm dense matter regime. More specifically, they have studied the cubic response function at the first h
armonic, which cannot be neglected in many situations of experimental relevance. In this work, we go one step further and study the full spectrum of excitations at the higher harmonics of the original perturbation based on extensive new ab initio path integral Monte Carlo (PIMC) simulations. We find that the dominant contribution to the density response beyond linear response theory is given by the quadratic response function at the second harmonic in the moderately nonlinear regime. Furthermore, we show that the nonlinear density response is highly sensitive to exchange-correlation effects, which makes it a potentially valuable new tool of diagnostics. To this end, we present a new theoretical description of the nonlinear electronic density response based on the recent effective static approximation to the local field correction [PRL 125, 235001 (2020)], which accurately reproduces our PIMC data with negligible computational cost.
The emph{ab initio} path integral Monte Carlo (PIMC) approach is one of the most successful methods in quantum many-body theory. A particular strength of this method is its straightforward access to imaginary-time correlation functions (ITCF). For ex
ample, the well-known density-density ITCF $F(mathbf{q},tau)$ allows one to estimate the linear response of a given system for all wave vectors $mathbf{q}$ from a single simulation of the unperturbed system. Moreover, it constitutes the basis for the reconstruction of the dynamic structure factor $S(mathbf{q},omega)$ -- a key quantity in state-of-the-art scattering experiments. In this work, we present analogous relations between the nonlinear density response in quadratic and cubic order of the perturbation strength and generalized ITCFs measuring correlations between up to four imaginary-time arguments. As a practical demonstration of our new approach, we carry out simulations of the warm dense electron gas and find excellent agreement with previous PIMC results that had been obtained with substantially larger computational effort. In addition, we give a relation between a cubic ITCF and the triple dynamic structure factor $S(mathbf{q}_1,omega_1;mathbf{q}_2,omega_2)$, which evokes the enticing possibility to study dynamic three-body effects on an emph{ab initio} level.
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 i
s 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 $S(q,omega)$. 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.
The use of periodic driving for synthesizing many-body quantum states depends crucially on the existence of a prethermal regime, which exhibits drive-tunable properties while forestalling the effects of heating. This motivates the search for direct e
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