Many-body Correlation Effects Research Articles

Nonperturbative study of quantum many-body correlation effects in neutron stars: Equation of state

Nonperturbative study of quantum many-body correlation effects in neutron stars: Equation of state

Collective Neutrino Oscillations and Heavy-element Nucleosynthesis in Supernovae: Exploring Potential Effects of Many-body Neutrino Correlations

In high-energy astrophysical processes involving compact objects, such as core-collapse supernovae or binary neutron star mergers, neutrinos play an important role in the synthesis of nuclides. Neutrinos in these environments can experience collective flavor oscillations driven by neutrino–neutrino interactions, including coherent forward scattering and incoherent (collisional) effects. Recently, there has been interest in exploring potential novel behaviors in collective oscillations of neutrinos by going beyond the one-particle effective or “mean-field” treatments. Here, we seek to explore implications of collective neutrino oscillations, in the mean-field treatment and beyond, for the nucleosynthesis yields in supernova environments with different astrophysical conditions and neutrino inputs. We find that collective oscillations can impact the operation of the ν p-process and r-process nucleosynthesis in supernovae. The potential impact is particularly strong in high-entropy, proton-rich conditions, where we find that neutrino interactions can nudge an initial ν p-process neutron-rich, resulting in a unique combination of proton-rich low-mass nuclei as well as neutron-rich high-mass nuclei. We describe this neutrino-induced neutron-capture process as the “ν i-process.” In addition, nontrivial quantum correlations among neutrinos, if present significantly, could lead to different nuclide yields compared to the corresponding mean-field oscillation treatments, by virtue of modifying the evolution of the relevant one-body neutrino observables.

Pulse overlap artifacts and double quantum coherence spectroscopy.

The double quantum coherence (DQC) signal in nonlinear spectroscopy gives information about the many-body correlation effects not easily available by other methods. The signal is short-lived, consequently, a significant part of it is generated during the pulse overlap. Since the signal is at two times the laser frequency, one may intuitively expect that the pulse overlap-related artifacts are filtered out by the Fourier transform. Here, we show that this is not the case. We perform explicit calculations of phase-modulated two-pulse experiments of a two-level system where the DQC is impossible. Still, we obtain a significant signal at the modulation frequency, which corresponds to the DQC, while the Fourier transform over the pulse delay shows a double frequency. We repeat the calculations with a three-level system where the true DQC signal occurs. We conclude that with realistic dephasing times, the pulse-overlap artifact can be significantly stronger than the DQC signal. Our results call for great care when analyzing such experiments. As a rule of thumb, we recommend that only delays larger than 1.5 times the pulse length should be used.

Spin Injection in Trilayer Structures by Application of the Electric and Magnetic Fields

The spin injection efficiency in the Ferromagnetic/Nonmagnetic Semiconductor/Ferromagnetic (FM/NMS/FM) structures was studied under external magnetic and electric fields. It is found that spin injection efficiency can be strongly influenced by magnetic and electric fields. With the increase of these fields, the down-stream spin diffusion length increases and makes the spin injection efficiency increase. Furthermore, the effects of many-body correlations and exchange reduces the value of the diffusion constant that leads to enhance spin injection efficiency.

Kondo resonance effects in emergent flat band materials

Macroscopic degrees of freedom that are involved in the transport of carriers through mesoscopic electronic devices are susceptible to the effects of strong many-body correlations. The presence of magnetic impurities in dilute magnetic alloys typically allow for insights into Kondo effect from the scattering of free carriers by localized electron states of the magnetic impurities but this effect is not well understood when there are no d-band electron states. Herein, the signatures of Kondo resonance effect are elucidated in quantum dots derived from a carbon-nanoline embedded monolayer hexagonal boron nitride whose electron states host flat band ferromagnetism as distinct broken symmetry states. Quantum transport state of mesoscopic devices modelled as quantum dots tunnel coupled to metallic leads is computed by direct diagonalization of the Hamiltonian. The possibility of realizing quantum dots with highly tunable electron states in energy interconversion devices is discussed to show the importance of screening effects on single-electron energy levels. The quantum master equation is solved within different formalisms to determine the stationary-state particle and energy currents. Stability diagrams are calculated to show the dependence of the conductance on experimental control variables of the quantum dot device. The computed responses of the stationary-state transport signatures are used to characterize Kondo resonance effects from flat band states of embedded carbon nanoline-based quantum dots. It is found that the local network structure of the hexagonal ring carbon cluster-based quantum dot has a broken particle-hole symmetry in the transport state. This signals the formation of the quasiparticle states expected in second order scattering when the macroscopic “charge” pseudospin symmetry of the tunnelling electron state is broken dynamically due to charging. The results are discussed to show the implications of a vanishing particle-hole symmetry in the carrier transport state of quantum dots for energy conversion applications.

Error-mitigated simulation of quantum many-body scars on quantum computers with pulse-level control

Quantum many-body scars are an intriguing dynamical regime in which quantum systems exhibit coherent dynamics and long-range correlations when prepared in certain initial states. We use this combination of coherence and many-body correlations to benchmark the performance of present-day quantum computing devices by using them to simulate the dynamics of an antiferromagnetic initial state in mixed-field Ising chains of up to 19 sites. In addition to calculating the dynamics of local observables, we also calculate the Loschmidt echo and a nontrivial connected correlation function that witnesses long-range many-body correlations in the scarred dynamics. We find coherent dynamics to persist over up to 40 Trotter steps even in the presence of various sources of error. To obtain these results, we leverage a variety of error mitigation techniques including noise tailoring, zero-noise extrapolation, dynamical decoupling, and physically motivated postselection of measurement results. Crucially, we also find that using pulse-level control to implement the Ising interaction yields a substantial improvement over the standard CNOT-based compilation of this interaction. Our results demonstrate the power of error mitigation techniques and pulse-level control to probe many-body coherence and correlation effects on present-day quantum hardware.

Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials

While metal halide perovskites (MHPs) have shown great potential for various optoelectronic applications, their widespread adoption in commercial photovoltaic cells or photosensors is currently restricted, given that MHPs such as CsPbI3 and FAPbI3 spontaneously transition to an optically inactive nonperovskite phase at ambient conditions. Herein, we put forward an accurate first-principles procedure to obtain fundamental insight into this phase stability conundrum. To this end, we computationally predict the Helmholtz free energy, composed of the electronic ground state energy and thermal corrections, as this is the fundamental quantity describing the phase stability in polymorphic materials. By adopting the random phase approximation method as a wave function-based method that intrinsically accounts for many-body electron correlation effects as a benchmark for the ground state energy, we validate the performance of different exchange-correlation functionals and dispersion methods. The thermal corrections, accessed through the vibrational density of states, are accessed through molecular dynamics simulations, using a phase-transferable machine learning potential to accurately account for the MHPs’ anharmonicity and mitigate size effects. The here proposed procedure is critically validated on CsPbI3, which is a challenging material as its phase stability changes slowly with varying temperature. We demonstrate that our procedure is essential to reproduce the experimental transition temperature, as choosing an inadequate functional can easily miss the transition temperature by more than 100 K. These results demonstrate that the here validated methodology is ideally suited to understand how factors such as strain engineering, surface functionalization, or compositional engineering could help to phase-stabilize MHPs for targeted applications.

Disentangling Many-Body Effects in the Coherent Optical Response of 2D Semiconductors.

In single-layer (1L) transition metal dichalcogenides, the reduced Coulomb screening results in strongly bound excitons which dominate the linear and the nonlinear optical response. Despite the large number of studies, a clear understanding on how many-body and Coulomb correlation effects affect the excitonic resonances on a femtosecond time scale is still lacking. Here, we use ultrashort laser pulses to measure the transient optical response of 1L-WS2. In order to disentangle many-body effects, we perform exciton line-shape analysis, and we study its temporal dynamics as a function of the excitation photon energy and fluence. We find that resonant photoexcitation produces a blue shift of the A exciton, while for above-resonance photoexcitation the transient response at the optical bandgap is largely determined by a reduction of the exciton oscillator strength. Microscopic calculations based on excitonic Heisenberg equations of motion quantitatively reproduce the nonlinear absorption of the material and its dependence on excitation conditions.

Many-body van der Waals interactions in wet MoS2 surfaces

Many-body dispersion (MBD), and generally many-body correlation effects, have emerged in recent years as key contributions to intermolecular interactions in condensed phases affecting nearly every field in the molecular sciences. Ab initio electronic structure methods are the golden standard of material science but unfortunately they are too computationally expensive for evaluating MBD in such complex systems as liquid–solid interfaces. In this work, we leverage subsystem time-dependent DFT’s rigorous decomposition of the system’s response function into subsystem contributions to evaluate the effect of many-body correlation effects (which include dispersion) for each water molecule in a model of wet MoS2 surface. The optical spectra and and to a lesser extent the effective molecular C 6 coefficients display a dependence on a handful of order parameters describing the liquid as well as the distance and orientation of the molecules with respect to the surface. Overall, we provide an unprecedented, granular analysis of many-body correlation effects for wet MoS2 which will be useful for developing more approximate models, such as force fields and other multi-scale methods for water–surface interactions.

Correlated Wave Functions for Electron-Positron Interactions in Atoms and Molecules.

The positron, as the antiparticle of the electron, can form metastable states with atoms and molecules before its annihilation with an electron. Such metastable matter–positron complexes are stabilized by a variety of mechanisms, which can have both covalent and noncovalent character. Specifically, electron–positron binding often involves strong many-body correlation effects, posing a substantial challenge for quantum-chemical methods based on atomic orbitals. Here we propose an accurate, efficient, and transferable variational ansatz based on a combination of electron–positron geminal orbitals and a Jastrow factor that explicitly includes the electron–positron correlations in the field of the nuclei, which are optimized at the level of variational Monte Carlo (VMC). We apply this approach in combination with diffusion Monte Carlo (DMC) to calculate binding energies for a positron e+ and a positronium Ps (the pseudoatomic electron–positron pair), bound to a set of atomic systems (H–, Li+, Li, Li–, Be+, Be, B–, C–, O– and F–). For PsB, PsC, PsO, and PsF, our VMC and DMC total energies are lower than that from previous calculations; hence, we redefine the state of the art for these systems. To assess our approach for molecules, we study the potential-energy surfaces (PES) of two hydrogen anions H– mediated by a positron (e+H22–), for which we calculate accurate spectroscopic properties by using a dense interpolation of the PES. We demonstrate the reliability and transferability of our correlated wave functions for electron–positron interactions with respect to state-of-the-art calculations reported in the literature.

Correlated electronic structure of a quintuple-layer nickelate

We present a comparative density-functional theory plus dynamical mean-field theory study of the two known superconducting members of the rare-earth $(R)$ layered nickelate family: hole-doped ${R\text{NiO}}_{2}$ $(n=\ensuremath{\infty})$ and ${R}_{6}{\mathrm{Ni}}_{5}{\mathrm{O}}_{12}$ $(n=5)$. At the same nominal carrier concentration, these two materials exhibit nearly identical electronic structures and many-body correlation effects: mass enhancements, self-energies, and occupations. However, the fermiology of the quintuple-layer nickelate is more two-dimensional-like than its infinite-layer counterpart, making this new superconducting quintuple-layer nickelate more cupratelike without the need for chemical doping.

Rydberg-dressed Fermi liquid: Correlations and signatures of droplet crystallization

We investigate the effects of many-body correlations on the ground-state properties of a single-component ultracold Rydberg-dressed Fermi liquid with purely repulsive interparticle interactions in both three and two spatial dimensions. We employed the Fermi-hypernetted-chain Euler-Lagrange approximation and observed that the contribution of the correlation energy on the ground-state energy becomes significant at intermediate values of the soft-core radius and large coupling strengths. For small and large soft-core radii, the correlation energy is negligible and the ground-state energy approaches the Hartree-Fock value. The positions of the main peaks in static structure factor and pair distribution function in the homogeneous fluid phase signal the formation of quantum droplet crystals with several particles confined inside each droplet.

Magnetization-Induced Band Shift in Ferromagnetic Weyl Semimetal Co_{3}Sn_{2}S_{2}.

The discovery of magnetic Weyl semimetal (magnetic WSM) in Co_{3}Sn_{2}S_{2} has triggered great interest for abundant fascinating phenomena induced by band topology conspiring with the magnetism. Understanding how the magnetization affects the band structure can give us a deeper comprehension of the magnetic WSMs and guide us for the innovation in applications. Here, we systematically study the temperature-dependent optical spectra of ferromagnetic WSM Co_{3}Sn_{2}S_{2} experimentally and simulated by first-principles calculations. Our results indicate that the many-body correlation effect due to Co 3d electrons leads to the renormalization of electronic kinetic energy by a factor about 0.43, which is moderate, and the description within density functional theory is suitable. As the temperature drops down, the magnetic phase transition happens, and the magnetization drives the band shift through exchange splitting. The optical spectra can well detect these changes, including the transitions sensitive and insensitive to the magnetization, and those from the bands around the Weyl nodes. The results support that, in magnetic WSM Co_{3}Sn_{2}S_{2}, the bands that contain Weyl nodes can be tuned by magnetization with temperature change.

Neutron star matter as a relativistic Fermi liquid

The equation of state (EoS) of neutron star matter, constrained by the existence of two-solar-mass stars and gravitational wave signals from neutron star mergers, is analysed using the Landau theory of relativistic Fermi liquids. While the phase diagram of dense and cold QCD matter is still open for scenarios ranging from hadronic to quark matter in the center of neutron stars, a Fermi-liquid treatment is motivated by a microscopic approach starting from a chiral nucleon-meson field theory combined with nonperturbative functional renormalization group methods. In this scheme effects of multipionic fluctuations and repulsive nuclear many-body correlations suggest that the transition to chiral symmetry restoration is shifted to densities above those typically encountered in the neutron star core. Under such conditions a Fermi-liquid description in terms of nucleon quasiparticles appears to be justified. The leading Landau parameters are derived and discussed. Our results are contrasted with a well-known Fermi liquid, namely liquid $^3$He.

Many-body corrected tight-binding Hamiltonians for an accurate quasiparticle description of topological insulators of the Bi2Se3 family

We generate many-body corrected tight-binding Hamiltonians for topological insulators of the ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$ family. To this end, we use ab initio calculated parameters extracted from $GW$ calculations, thus capturing many-body exchange and correlation effects, in contrast to previous tight-binding models. We investigate the effect of many-body renormalizations on the electronic structure of bulk and surface states of semi-infinite systems as well as thin films of these materials. It is shown that the $GW$ self-energy correction brings about profound changes not only in the band-gap values but also in the band dispersion around the inverted gaps with respect to standard density-functional theory (DFT). These changes substantially improve the agreement with experiment. We discuss the strong renormalization effect as being a result of the characteristic overestimation of inverted gaps by standard approximations of DFT (opposite to the underestimation of gaps in topologically trivial materials). In particular, we analyze the consequences that these renormalizations have on the dispersions of the topological surface states and on the surface resonances. For reference, the tight-binding Hamiltonians are provided in the Supplemental Material [30].

Cubic and tetragonal perovskites from the random phase approximation

Evaluating many-body correlation effects beyond the commonly applied local or semilocal density functionals has received tremendous attention over the past few years. Using the random phase approximation to describe the correlation energy combined with the exact exchange energy, we have investigated 20 cubic $AB{\mathrm{O}}_{3}$-type perovskites and three prototypical ferroelectric (tetragonal) perovskites. A quantitative analysis and comparison of the performance of various local and semilocal exchange-correlation functionals shows that the inclusion of dynamical correlation effects allows for an excellent account of the structure and energetics of complex $AB{\mathrm{O}}_{3}$-type oxides.

Dynamical and many-body correlation effects in the kinetic energy spectra of isotopes produced in nuclear multifragmentation

The properties of the kinetic energy spectra of light isotopes produced in the breakup of a nuclear source and during the deexcitation of its products are examined. The initial stage, at which the hot fragments are created, is modeled by the Statistical Multifragmentation Model, whereas the Weisskopf-Ewing evaporation treatment is adopted to describe the subsequent fragment deexcita- tion, as they follow their classical trajectories dictated by the Coulomb repulsion among them. The energy spectra obtained are compared to available experimental data. The influence of the fusion cross-section entering into the evaporation treatment is investigated and its influence on the qual- itative aspects of the energy spectra turns out to be small. Although these aspects can be fairly well described by the model, the underlying physics associated with the quantitative discrepancies remains to be understood.

Ground-State Wave Function with Interactions between Different Species in M-Component Miscible Bose–Einstein Condensates

We construct a variational ground-state wave function of weakly interacting M-component Bose-Einstein condensates beyond the mean-field theory by incorporating the dynamical 3/2-body processes, where one of the two colliding particles drops into the condensate and vice versa. Our numerical results with various masses and particle numbers show that the 3/2-body processes between different particles make finite contributions to lowering the ground-state energy, implying that many-body correlation effects between different particles are essential even in the weak-coupling regime of the Bose--Einstein condensates. We also consider the stability condition for $2$-component miscible states using the new ground-state wave function. Through this calculation, we obtain the relation $U^{2}_{AB}/U_{AA}U_{BB}<1+\alpha$, where $U_{ij}$ is the effective contact potential between particles $i$ and $j$ and $\alpha$ is the correction, which originates from the $3/2$-body and $2$-body processes.

Group Velocity Engineering of Confined Ultrafast Magnons.

Quantum confinement permits the existence of multiple terahertz magnon modes in atomically engineered ultrathin magnetic films and multilayers. By means of spin-polarized high-resolution electron energy-loss spectroscopy, we report on the direct experimental detection of all exchange-dominated terahertz confined magnon modes in a 3ML Co film. We demonstrate that, by tuning the structural and magnetic properties of the Co film, through its epitaxial growth on different surfaces, e.g., Ir(001), Cu(001), and Pt(111), one can achieve entirely different in-plane magnon dispersions, characterized by positive and negative group velocities. Our first-principles calculations show that spin-dependent many-body correlation effects in Co films play an important role in the determination of the energies of confined magnon modes. Our results suggest a pathway towards the engineering of the group velocity of confined ultrafast magnons.

Heisenberg symmetry and collective modes of one dimensional unitary correlated fermions

The correlated fermionic many-particle system, near infinite scattering length, reveals an underlying Heisenberg symmetry in one dimension, as compared to an SO(2,1) symmetry in two dimensions. This facilitates an exact map from the interacting to the non-interacting system, both with and without a harmonic trap, and explains the short-distance scaling behavior of the wave-function. Taking advantage of the phenomenological Calogero–Sutherland-type interaction, motivated by the density functional approach, we connect the ground-state energy shift, to many-body correlation effect. For the excited states, modes at integral values of the harmonic frequency ω are predicted in one dimension, in contrast to the breathing modes with frequency 2ω in two dimensions.