Two-body Correlations Research Articles

Analysis of Local Structure of Mechanical and Thermal Rearrangements in Glasses with the Atomic Cluster Expansion.

We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are constructed that distinguish between active and inactive particles in three different model glass formers, in which structural relaxation occurs either through spontaneous thermal activation or by simple shear. We find that in binary mixtures, maximum prediction accuracy is already achieved with very few two-body correlations, while a polymer glass requires both two- and three-body correlations. Trends are robust across both activation mechanisms.

Hierarchical equations of motion for multiple baths (HEOM-MB) and their application to Carnot cycle.

We have developed a computer code for the thermodynamic hierarchical equations of motion derived from a spin subsystem coupled to multiple Drude baths at different temperatures, which are connected to or disconnected from the subsystem as a function of time. The code can simulate the reduced dynamics of the subsystem under isothermal, isentropic, thermostatic, and entropic conditions. The extensive and intensive thermodynamic variables are calculated as physical observables, and Gibbs and Helmholtz energies are evaluated as intensive and extensive work. The energy contribution of the system-bath interaction is evaluated separately from the subsystem using the hierarchical elements of the hierarchical equations of motion. The accuracy of the calculated results for the equilibrium distribution and the two-body correlation functions is assessed by contrasting the results with those obtained from the time-convolution-less Redfield equation. It is shown that the Lindblad master equation is inappropriate for the thermodynamic description of a spin-boson system. Non-Markovian effects in thermostatic processes are investigated by sequentially turning on and off the baths at different temperatures with different switching times and system-bath coupling. In addition, the Carnot cycle is simulated under quasi-static conditions. To analyze the work performed for the subsystem in the cycle, thermodynamic work diagrams are plotted as functions of intensive and extensive variables. The C++ source codes are provided as supplementary material.

Necessity of orthogonal basis vectors for the two-anyon problem in a one-dimensional lattice* *Supported by National Science Foundation of China (Grant Nos. 12074340 and 12474492) and the Science Foundation of Zhejiang Sci-Tech University (Grants No. 20062098-Y, 19062463-Y and 22062344-Y).

Few-body physics for anyons has been intensively studied within the anyon-Hubbard model, including the quantum walk and Bloch oscillations of two-anyon states. Recently, theoretical and experimental simulations of two-anyon states in a one-dimensional lattice have been carried out by expanding the wavefunction in terms of non-orthogonal basis vectors, resulting in non-physical degrees of freedom. In the present work, we deduce finite difference equations for the two-anyon state in a one-dimensional lattice by solving the Schrödinger equation with orthogonal and complete basis vectors. Such an orthogonal scheme gives all the orthogonal physical eigenstates, while the conventional (non-orthogonal) method produces many non-physical redundant eigensolutions whose components violate the anyonic commutation relations. The dynamical property of the two-anyon states in a sufficiently large lattice is investigated and compared in both the orthogonal and conventional schemes. For initial states with two anyons at the same site or two (next-)neighboring sites, we observe the same dynamical behavior in both schemes, including the revival probability, probability density function and two-body correlation. For other initial states, the conventional scheme produces erroneous states that no longer obey the anyonic relations. The period of Bloch oscillations in the pseudo-fermionic limit has been found to be twice that in the bosonic limit, while these oscillations disappear at other statistical parameters. Our findings are vital for quantum simulations of few-body anyonic physics in lattice models.

Coincidence detection probability of (γ,2e) photoemission measurement

In the study of strongly correlated electrons, one of the challenging core tasks is to develop the potential techniques for direct detection of the many-body correlations of strongly correlated electrons. The(γ,2e)photoemission technique has been developed to investigate the two-body correlations of the target correlated electrons. In this article, we will focus on this technique for the correlated electrons near the Fermi energy in condensed matter. The coincidence detection probability of the two emitted electrons in the(γ,2e)photoemission measurement is shown to be relevant to a two-body Bethe-Salpeter wave function, which describes the dynamical two-body correlations of the target correlated electrons near the Fermi energy. As the coincidence detection probability involves an electron-electron interaction matrix element, the arbitrary momentum and/or energy transfer due to this electron-electron interaction makes the(γ,2e)photoemission technique fail to reveal the inner-pair structures of the two-body Bethe-Salpeter wave function. However, the center-of-mass momentum and energy of the two-body Bethe-Salpeter wave function can be distinctly resolved. Thus, the(γ,2e)photoemission technique can provide the center-of-mass physics of the two-body correlations of the target correlated electrons. It will be one potential technique to study the center-of-mass physics of the Cooper pairs in superconductor.

Phases and coherence of strongly interacting finite bosonic systems in shallow optical lattice

We explore the ground states of strongly interacting bosons in the vanishingly small and weak lattices using the multiconfiguration time-dependent Hartree method for bosons (MCTDHB) which calculate numerically exact many-body wave function. Two new many-body phases: fragmented or quasi superfluid (QSF) and incomplete fragmented Mott or quasi Mott insulator (QMI) are emerged due to the strong interplay between short-range contact interaction and lattice depth. Fragmentation is utilized as a figure of merit to distinguish these two new phases. We utilize the eigenvalues of the reduced one-body density matrix and define an order parameter that characterizes the pathway from a very weak lattice to a deep lattice. We provide a detailed investigation through the measures of one- and two-body correlations and information entropy. We find that the structures in one- and two-body coherence are good markers to understand the gradual built-up of intra-well correlation and decay of inter-well correlation with increase in lattice depth. For the dipolar interaction, the many-body features become more distinct and true Mott state can appear even in a shallow lattice. Whereas, for incommensurate fraction of particles, incomplete localization happens that exhibits distinct features in the measure of two-body coherence.

A classical density functional theory for solvation across length scales.

A central aim of multiscale modeling is to use results from the Schrödinger equation to predict phenomenology on length scales that far exceed those of typical molecular correlations. In this work, we present a new approach rooted in classical density functional theory (cDFT) that allows us to accurately describe the solvation of apolar solutes across length scales. Our approach builds on the Lum-Chandler-Weeks (LCW) theory of hydrophobicity [K. Lum et al., J. Phys. Chem. B 103, 4570 (1999)] by constructing a free energy functional that uses a slowly varying component of the density field as a reference. From a practical viewpoint, the theory we present is numerically simpler and generalizes to solutes with soft-core repulsion more easily than LCW theory. Furthermore, by assessing the local compressibility and its critical scaling behavior, we demonstrate that our LCW-style cDFT approach contains the physics of critical drying, which has been emphasized as an essential aspect of hydrophobicity by recent theories. As our approach is parameterized on the two-body direct correlation function of the uniform fluid and the liquid-vapor surface tension, it straightforwardly captures the temperature dependence of solvation. Moreover, we use our theory to describe solvation at a first-principles level on length scales that vastly exceed what is accessible to molecular simulations.

Collective Randomized Measurements in Quantum Information Processing.

The concept of randomized measurements on individual particles has proven to be useful for analyzing quantum systems and is central for methods like shadow tomography of quantum states. We introduce collective randomized measurements as a tool in quantum information processing. Our idea is to perform measurements of collective angular momentum on a quantum system and actively rotate the directions using simultaneous multilateral unitaries. Based on the moments of the resulting probability distribution, we propose systematic approaches to characterize quantum entanglement in a collective-reference-frame-independent manner. First, we show that existing spin-squeezing inequalities can be accessible in this scenario. Next, we present an entanglement criterion based on three-body correlations, going beyond spin-squeezing inequalities with two-body correlations. Finally, we apply our method to characterize entanglement between spatially separated two ensembles.

Exploring anisotropic pressure and spatial correlations in strongly confined hard-disk fluids: Exact results.

This study examines the transverse and longitudinal properties of hard disks confined in narrow channels. Employing an exact mapping of the system onto a one-dimensional polydisperse, nonadditive mixture of hard rods with equal chemical potentials, we compute various thermodynamic properties, including the transverse and longitudinal equationsof state, along with their behaviors at both low and high densities. Structural properties are analyzed using the two-body correlation function and the radial distribution function, tailored for the highly anisotropic geometry of this system. The results are corroborated by computer simulations.

Precise Photoexcitation Measurement of Tan's Contact in the Entire BCS-BEC Crossover.

We study two-body correlations in a spin-balanced ultracold harmonically trapped Fermi gas of ^{6}Li atoms in the crossover from the Bardeen-Cooper-Schrieffer (BCS) to the Bose-Einstein-Condensate (BEC) regime. For this, we precisely measure Tan's contact using a novel method based on photoexcitation of atomic pairs, which was recently proposed by Wang etal. [Photoexcitation measurement of Tan's contact for a strongly interacting Fermi gas, Phys. Rev. A 104, 063309 (2021).PLRAAN2469-992610.1103/PhysRevA.104.063309]. We map out the contact in the entire phase diagram of the BCS-BEC crossover for various temperatures and interaction strengths, probing regions in phase space that have not been investigated yet. Our measurements reach an uncertainty of ≈2% at the lowest temperatures and thus represent a precise quantitative benchmark. By comparison to our data, we localize the regions in phase space where theoretical predictions and interpolations give valid results. In regions where the contact is already well known we find excellent agreement with our measurements. Thus, our results demonstrate that photoinduced loss is a precise probe to measure quantum correlations in a strongly interacting Fermi gas.

Superadiabatic dynamical density functional theory for colloidal suspensions under homogeneous steady-shear.

The superadiabatic dynamical density functional theory (superadiabatic-DDFT) is a promising new method for the study of colloidal systems out-of-equilibrium. Within this approach, the viscous forces arising from interparticle interactions are accounted for in a natural way by explicitly treating the dynamics of the two-body correlations. For bulk systems subject to spatially homogeneous shear, we use the superadiabatic-DDFT framework to calculate the steady-state pair distribution function and the corresponding viscosity for low values of the shear-rate. We then consider a variant of the central approximation underlying this superadiabatic theory and obtain an inhomogeneous generalization of a rheological bulk theory due to Russel and Gast. This paper thus establishes for the first time a connection between DDFT approaches, formulated to treat inhomogeneous systems, and existing work addressing nonequilibrium microstructure and rheology in bulk colloidal suspensions.

Theory of Majorana-Type Heavy Ion Double Charge Exchange Reactions by Pion–Nucleon Isotensor Interactions

The theory of heavy ion double charge exchange (DCE) reactions proceeding by effective rank-2 isotensor interactions is presented. Virtual pion–nucleon charge exchange interactions are investigated as the source for induced isotensor interactions, giving rise to the Majorana DCE (MDCE) reaction mechanism. MDCE is of a generic character, proceeding through pairs of complementary (π±,π∓) reactions in the projectile and target nucleus. The dynamics of the elementary processes is discussed, where the excitation of pion–nucleon resonances are of central importance. Investigations of initial and final state ion–ion interactions show that these effects are acting as vertex renormalizations. In closure approximation, well justified by the finite pion mass, the second-order transition matrix elements reduce to pion potentials and effective two-body isotensor DCE interactions, giving rise also to two-body correlations in either of the participating nuclei. Connections to neutrinoless Majorana double beta decay (MDBD) are elucidated at various levels of the dynamics, from the underlying fundamental electro-weak and QCD scales to the physical scales of nuclear MDBD and MDCE physics. It is pointed out that heavy ion MDCE reactions may also proceed by competing electro-weak charge exchange processes, leading to lepton MDCE by electrons, positrons, and neutrinos.

Noether invariance theory for the equilibrium force structure of soft matter

We give details and derivations for the Noether invariance theory that characterizes the spatial equilibrium structure of inhomogeneous classical many-body systems, as recently proposed and investigated for bulk systems (Sammüller et al 2023 Phys. Rev. Lett. 130 268203). Thereby an intrinsic thermal symmetry against a local shifting transformation on phase space is exploited on the basis of the Noether theorem for invariant variations. We consider the consequences of the shifting that emerge at second order in the displacement field that parameterizes the transformation. In a natural way the standard two-body density distribution is generated. Its second spatial derivative is thereby balanced by two further and different two-body correlation functions, which respectively introduce thermally averaged force correlations and force gradients in a systematic and microscopically sharp way into the framework. Separate exact self and distinct sum rules express this balance. We exemplify the validity of the theory on the basis of computer simulations for the Lennard–Jones gas, liquid, and crystal, the Weeks–Chandler–Andersen fluid, monatomic Molinero–Moore water at ambient conditions, a three-body-interacting colloidal gel former, the Yukawa and soft-sphere dipolar fluids, and for isotropic and nematic phases of Gay–Berne particles. We describe explicitly the derivation of the sum rules based on Noether’s theorem and also give more elementary proofs based on partial phase space integration following Yvon’s theorem.

Thermal-contact capacity of one-dimensional attractive Gaudin–Yang model

Tan’s contact C is an important quantity measuring the two-body correlations at short distances in a dilute system. Here we make use of the technique of exactly solved models to study the thermal-contact capacity KT , i.e., the derivative of C with respect to temperature in the attractive Gaudin–Yang model. It is found that KT is useful in identifying the low temperature phase diagram, and using the obtained analytical expression of KT , we study its critical behavior and the scaling law. Especially, we show KT versus temperature and thus the non-monotonic tendency of C in a tiny interval, for both spin-balanced and imbalanced phases. Such a phenomenon is merely observed in multi-component systems such as SU(2) Fermi gases and spinor bosons, indicating the crossover from the Tomonaga–Luttinger liquid to the spin-coherent liquid.

Properties of ground state and quench dynamics of one-dimensional contact repulsive single-spin flipped Fermi gases

Based on the exact solution method, the ground state and quench dynamics properties of one-dimensional single-spin flipped Fermi gas with repulsion interaction are studied. With the Bethe wave function, the single-body correlation function and two-body correlation function of the ground state and those between different eigen-states can be reduced into a summation of simple functions, thereby greatly reducing the computational difficulty. For the system in the ground state, the single-body correlation functions and two-body correlation functions as well as momentum distributions for spin-up particles are investigated in real space with different interaction strengths. As the interaction strength increases, the number of nodes in the single-body correlation function remains unchanged, while the amplitude of oscillation decreases. Meanwhile, the number of peaks in the two-body correlation function increases by one due to interaction, indicating that the spin-down particle behaves as a spin-up particle. The momentum distribution becomes more smooth around Fermi surface with the interaction strength increasing. The interaction quench dynamics is investigated. The system is prepared in the ground state of ideal Fermi gas, and then the interaction strength is quenched to a finite positive value. The system evolves under time-dependent Schrödinger equation. The overlap between the initial state and eigen-state of post-quench interaction strength is expressed in the form of continued multiplication. The square of the modulus of this overlap, which represents the occupation probability, is calculated. We find that the occupation probabilities of the ground state and doubly degenerated excited state always have the first and the second largest value for an arbitrary interaction strength, respectively, which means that the difference in eigenenergy between these two states gives the primary period of oscillation. For relatively large particle number (<inline-formula><tex-math id="M2">\begin{document}$ N\geqslant10$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20231425_M2.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20231425_M2.png"/></alternatives></inline-formula>), the primary period always does not change under different interaction strengths.It is found that in the case of interaction quenching, the momentum distribution and the correlation function show periodic oscillations. When the interaction strength is adjusted to a relatively small value, the oscillation periodicity is well-defined and the oscillation amplitude is small. The system can be approximated by a two-level model. When the interaction strength increases to a very large value, the oscillation periodicity worsens and the amplitude increases, but a primary period remains unchanged. Although the overall deviation is far from the initial state, it is very close to the initial state at time <inline-formula><tex-math id="M3">\begin{document}$ t=mL^2/(2\pi\hbar)$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20231425_M3.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20231425_M3.png"/></alternatives></inline-formula>. This is because the difference between most energy eigenvalues is almost an integral multiple of energy unit <inline-formula><tex-math id="M4">\begin{document}$ 2\times\left(2\pi/L\right)^{2}$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20231425_M4.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="2-20231425_M4.png"/></alternatives></inline-formula>.

Kinetic blockings in long-range interacting inhomogeneous systems.

Long-range interacting systems unavoidably relax through Poisson shot noise fluctuations generated by their finite number of particles, N. When driven by two-body correlations, i.e., 1/N effects, this long-term evolution is described by the inhomogeneous 1/N Balescu-Lenard equation. Yet, in one-dimensional systems with a monotonic frequency profile and only subject to 1:1 resonances, this kinetic equationexactly vanishes: this is a first-order full kinetic blocking. These systems' long-term evolution is then driven by three-body correlations, i.e., 1/N^{2} effects. In the limit of dynamically hot systems, this is described by the inhomogeneous 1/N^{2} Landau equation. We numerically investigate the long-term evolution of systems for which this second kinetic equationalso exactly vanishes: this a second-order bare kinetic blocking. We demonstrate that these systems relax through the "leaking" contributions of dressed three-body interactions that are neglected in the inhomogeneous 1/N^{2} Landau equation. Finally, we argue that these never-vanishing contributions prevent four-body correlations, i.e., 1/N^{3} effects, from ever being the main driver of relaxation.

Universal correlations along the BEC-BCS crossover

Universality of the long-distance behavior across the Bardeen–Cooper–Schrieffer (BEC)-Bose–Einstein condensate (BCS) smooth transition for two-body density correlation functions and the Cooper-pair probability density is demonstrated in a balanced mixture of a two-component Fermi gas at T = 0. It is numerically shown at the mean-field level that these two-body quantities exhibit an exponential decay in terms of the chemical potential and the low-energy behavior of the gap. A general expression is found for the two-body distributions holding for different features of finite-range potentials, such as divergences at the origin, discontinuities at a finite radius, power-law decay, and exponential decay. The correlation length characterizing the long-distance behavior unravels the dependence on the energy needed to break pairs along the BEC-BCS crossover, a quantity meaningful to the stability of the many-body state.

Analysing the dynamic structure of warm dense matter in the imaginary-time domain: theoretical models and simulations.

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'.

Superadiabatic dynamical density functional study of Brownian hard-spheres in time-dependent external potentials.

Superadiabatic dynamical density functional theory (superadiabatic-DDFT), a first-principles approach based on inhomogeneous two-body correlation functions, is employed to investigate the response of interacting Brownian particles to time-dependent external driving. Predictions for the superadiabatic dynamics of the one-body density are made directly from the underlying interparticle interactions without the need for either adjustable fit parameters or simulation input. The external potentials we investigate have been chosen to probe distinct aspects of structural relaxation in dense, strongly interacting liquid states. Nonequilibrium density profiles predicted by the superadiabatic theory are compared with those obtained from both adiabatic DDFT and event-driven Brownian dynamics simulation. Our findings show that superadiabatic-DDFT accurately predicts the time-evolution of the one-body density.

Pair-correlation function study of the proton-electron system: A method to calculate the contact hyperfine couplings within two-component density functional theory

The quantum effect of light atoms such as hydrogen in materials is usually considered as lattice vibration from an abinitio perspective. Some recent studies have also tried to quantize the hydrogen from the outset within two-component density functional theory and parametrize the two-body correlation energy by vibrational states calculation, then calculate the wave function of the proton directly. Since there is no experimental verification of the calculated wave function, we further develop a pair-correlation function of the proton-electron system by quantum Monte Carlo, thus it is possible to estimate the hyperfine couplings of the proton from the calculated wave function directly. The pair-correlation function form is tested in some basic systems with different functionals and shows its good potential in the study of the contact interactions incorporating the quantum effect of light nuclei such as hydrogen.

Nuclear short-range correlations and the zero-energy eigenstates of the Schrödinger equation

We present a systematic analysis of the nuclear two- and three-body short-range correlations and their relations to the zero-energy eigenstates of the Schr\"odinger equation. To this end we analyze the doublet and triplet coupled-cluster amplitudes in the high momentum limit, and show that they obey universal equations independent of the number of nucleons and their state. Furthermore, we find that these coupled-cluster amplitudes coincide with the zero-energy Bloch-Horowitz operator. These results illuminate the relations between the nuclear many-body theory and the generalized contact formalism, introduced to describe the nuclear two-body short range correlations, and they might also be helpful for general coupled-cluster computations as the asymptotic part of the amplitudes is given and shown to be universal.