Abstract The study of matter under extreme densities and temperatures as they occur, for example, in astrophysical objects and nuclear fusion applications has emerged as one of the most active frontiers in physics, material science, and related disciplines. In this context, a key quantity is given by the dynamic structure factor S(q, ω), which is probed in scattering experiments—the most widely used method of diagnostics at these extreme conditions. In addition to its importance for the study of warm dense matter, the modelling of such dynamic properties of correlated quantum many-body systems constitutes an important theoretical challenge. Here, we report a roton feature in the dynamic structure factor S(q, ω) of the warm dense electron gas, and introduce a microscopic explanation in terms of an electronic pair alignment model. Our results will have direct impact on the interpretation of scattering experiments and may provide insights into the dynamics of a number of correlated quantum many-body systems such as ultracold helium, dipolar supersolids, and bilayer heterostructures.
Abstract The study of matter under extreme densities and temperatures as they occur, for example, in astrophysical objects and nuclear fusion applications has emerged as one of the most active frontiers in physics, material science, and related disciplines. In this context, a key quantity is given by the dynamic structure factor S(q, ω), which is probed in scattering experiments—the most widely used method of diagnostics at these extreme conditions. In addition to its importance for the study of warm dense matter, the modelling of such dynamic properties of correlated quantum many-body systems constitutes an important theoretical challenge. Here, we report a roton feature in the dynamic structure factor S(q, ω) of the warm dense electron gas, and introduce a microscopic explanation in terms of an electronic pair alignment model. Our results will have direct impact on the interpretation of scattering experiments and may provide insights into the dynamics of a number of correlated quantum many-body systems such as ultracold helium, dipolar supersolids, and bilayer heterostructures.
An accurate theoretical description of the dynamic properties of correlated quantum many-body systems, such as the dynamic structure factor S(q, ω), is important in many fields. Unfortunately, highly accurate quantum Monte Carlo methods are usually restricted to the imaginary time domain, and the analytic continuation of the imaginary-time density–density correlation function F(q, τ) to real frequencies is a notoriously hard problem. Here, it is argued that often no such analytic continuation is required because by definition, F(q, τ) contains the same physical information as does S(q, ω), only represented unfamiliarly. Specifically, it is shown how one can directly extract key information such as the temperature or quasi-particle excitation energies from the τ domain, which is highly relevant for equation-of-state measurements of matter under extreme conditions [T. Dornheim et al., Nat. Commun. 13, 7911 (2022)]. As a practical example, ab initio path-integral Monte Carlo results for the uniform electron gas (UEG) are considered, and it is shown that even nontrivial processes such as the roton feature of the UEG at low density [T. Dornheim et al., Commun. Phys. 5, 304 (2022)] are manifested straightforwardly in F(q, τ). A comprehensive overview is given of various useful properties of F(q, τ) and how it relates to the usual dynamic structure factor. In fact, working directly in the τ domain is advantageous for many reasons and opens up multiple avenues for future applications.
Rigorous diagnostics of experiments with warm dense matter are notoriously difficult. A key method is X-ray Thomson scattering (XRTS), but the interpretation of XRTS measurements is usually based on theoretical models that entail various approximations. Recently, Dornheim et al. [ Nat. Commun. 13 , 7911 (2022)] introduced a new framework for temperature diagnostics of XRTS experiments that is based on imaginary-time correlation functions. On the one hand, switching from the frequency to the imaginary-time domain gives one direct access to a number of physical properties, which facilitates the extraction of the temperature of arbitrarily complex materials without relying on any models or approximations. On the other hand, the bulk of theoretical work in dynamic quantum many-body theory is devoted to the frequency domain, and, to the best of our knowledge, the manifestation of physics properties within the imaginary-time density–density correlation function (ITCF) remains poorly understood. In the present work, we aim to fill this gap by introducing a simple, semi-analytical model for the imaginary-time dependence of two-body correlations within the framework of imaginary-time path integrals. As a practical example, we compare our new model to extensive ab initio path integral Monte Carlo results for the ITCF of a uniform electron gas, and find excellent agreement over a broad range of wavenumbers, densities and temperatures. This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.
Ab initio quantum Monte Carlo methods, in principle, allow for the calculation of exact properties of correlated many-electron systems but are, in general, limited to the simulation of a finite number of electrons N under periodic boundary conditions. Therefore, an accurate theory of finite-size effects is indispensable to bridge the gap to realistic applications in the thermodynamic limit. In this work, we revisit the uniform electron gas at finite temperature, as it is relevant to contemporary research, e.g., in the field of warm dense matter. In particular, we present a new scheme to eliminate finite-size effects both in the static structure factor S(q) and in the interaction energy v, which is based on the density response formalism. We demonstrate that this method often allows us to obtain v in the thermodynamic limit within a relative accuracy of ∼0.2% from as few as N = 4 electrons without any empirical choices or knowledge of results for other values of N. Finally, we evaluate the applicability of our method upon increasing the density parameter rs and decreasing the temperature T.
The ability to study ultracold atomic Fermi gases holds the promise of significant advances in testing fundamental theories of many-body quantum physics. Of particular interest are strongly interacting Fermi gases in the BCS to BEC crossover that exhibit a transition to a superfluid state at temperatures near 0.2TF , where TF is the Fermi temperature. This transition, as a fraction of TF, is extremely high compared to any known superfluid or superconductor. These gases are also in a universal regime where the physics is independent of the details of the atomic interactions and is therefore relevant to fields as diverse as condensed matter, nuclear physics and astrophysics. In this thesis, I present an experimental probe of atomic gases that uses momentum-resolved RF spectroscopy to realize an analog of angle-resolved photoemission spectroscopy (ARPES) in materials. This measurement reveals the energy and momentum of single-particle states in the strongly interacting Fermi gas. In condensed matter, ARPES has proved to be one of the most powerful experimental techniques for studying the electronic structure of strongly correlated electron materials. The ability to perform analogous measurements in ultracold Fermi gases constitutes a significant advance in our ability to directly connect ultracold atomic gases to strongly correlated electron systems. Taking advantage of this new measurement technique, I investigate a long-standing problem in the field of strongly interacting fermions, namely whether a pseudogap state consisting of incoherent fermion pairs exists at temperatures above the critical temperature for superfluidity. The photoemission data I present provide strong evidence for this state and have implications for fundamental theories of strongly interacting Fermi gases and strongly correlated electron materials. I also discuss the experimental confirmation of recently predicted universal relations for strongly interacting Fermi gases, as well as some of the first experiments involving atomic Fermi gases with p-wave pairing.
The study of strongly correlated materials remains one of the most challenging and active frontiers in condensed matter physics. In these systems, the intricate interplay between electrons' kinetic energy and their mutual Coulomb repulsion gives rise to a plethora of exotic phenomena, from high-temperature superconductivity to giant magnetoresistance, which cannot be explained by conventional one-electron theories. This necessitates the development and application of advanced theoretical and computational methods capable of capturing the essential physics of strong electronic correlations. A diverse array of numerical and analytical techniques has been developed to tackle the many-body problem. However, no single method serves as a panacea; each comes with its own set of strengths and weaknesses, and their domains of applicability vary significantly. The choice of an appropriate approximation is therefore highly dependent on the specific physical system and the scientific question at hand. Different problems may benefit from different, and sometimes complementary, methodological perspectives. This thesis focuses primarily on the application and development of local or quasi-local approaches. The rationale for this focus is rooted in the physical reality of many key correlated materials, such as transition metal oxides, heavy-fermion systems or molecular solids like alkali-doped fullerenes, where the local on-site electronic interaction is the dominant energy scale. By prioritizing the accurate treatment of local physics, these methods provide a robust and computationally efficient approximation for understanding a wide range of material properties. Recent experimental and theoretical advancements—spanning the rich physics of multiorbital compounds, the precise control over interactions in ultracold atomic gases, and the complex interplay in electron-phonon coupled systems—have created an urgent need for theoretical frameworks that can deliver reliable and rapid insights. The methods explored in this work are meant to address these challenges, offering a balance between accuracy and computational feasibility. Given the variety of topics addressed, from methodological developments to their application in diverse physical contexts, this thesis will try to be as detailed and self-contained as necessary, providing a clear exposition of the underlying concepts and technical aspects.
We obtain ab-initio estimations of the dynamic structure factor, S ( q ,ω), of Bose gases at zero temperature. More precisely, we use the Genetic Inversion via Falsification of Theories (GIFT) algorithm to perform analytic continuations of imaginary time correlation functions computed via an exact Path Integral projector method. Using the hard-sphere potential to model the two-body interactions between the atoms, we compute S ( q ,ω) changing the gas parameter from the dilute regime ( na 3 = 10 −4 ) up to the density corresponding to superfluid 4 He at equilibrium ( na 3 = 0.2138). With increasing density, we observe the emergence of a broad multiphonon contribution accompanying the quasiparticle peak and a crossover of the dispersion of elementary excitations from a Bogoliubov-like spectrum to a phonon-maxon- roton curve. Apart from the low wave vector region, for na 3 = 0.2138 the energy-momentum dispersion relation and the static density response function, χ( q ), turns out to be in good agreement with the superfluid 4 He experimental data at equilibrium density.