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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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A three-dimensional self-assembled SnS 2 -nano-dots@graphene hybrid aerogel as an efficient polysulfide reservoir for high-performance lithium–sulfur batteries
Reliable sulfur cathodes hold the key to realizing high-performance lithium–sulfur (Li–S) batteries, yet the electrochemical inefficiency and instability arising from the poor conductivity of sulfur and lithium sulfide together with polysulfide diffusion present challenges. We present here a new three-dimensional graphene aerogel embedded with in situ grown SnS 2 nano-dots (SnS 2 -ND@G) as an efficient sulfur host. First, benefiting from a highly conductive, hierarchically porous, and mechanically self-supported architecture, the SnS 2 -ND@G aerogel enables the cathode to hold high sulfur content (75 wt%) and loading (up to 10 mg cm –2 ). Both values exceed most of the reported metal-compound-related cathode work (<60 wt% sulfur content and <3 mg cm –2 sulfur loading) in the literature. Second, this work takes advantage of a facile one-pot self-assembly fabrication, effectively guaranteeing a homogeneous deposition of SnS 2 nano-dots in the graphene aerogel with a small amount of SnS 2 (16 wt%). It greatly overcomes the shortcomings of physical incorporation methods to make metal-compound/carbon substrates reported in previous studies. More importantly, by rationally combining the physical entrapment from graphene and chemical adsorptivity from SnS 2 nano-dots towards polysulfides, the SnS 2 -ND@G aerogel demonstrates remarkably improved polysulfide-trapping capability and electrochemical stability. As a result, a high peak capacity of 1234 mA h g –1 , a high reversible capacity of 1016 mA h g –1 after 300 cycles, exceptional rate capability (C/10 – 3C rates), and impressive areal capacity (up to 11 mA h cm –2 ) are achieved. Furthermore, this work provides a viable path to integrate a conductive graphene network and nano-sized SnS 2 as a promising cathode substrate for developing advanced Li–S batteries.
Zero-cost corrections to influence functional coefficients from bath response functions
Recent work has shown that it is possible to circumvent the calculation of the spectral density and directly generate the coefficients of the discretized influence functionals using data from classical trajectory simulations. However, the accuracy of this procedure depends on the validity of the high temperature approximation. In this work, an alternative derivation based on the Kubo formalism is provided. This enables the calculation of additional correction terms that increases the range of applicability of the procedure to lower temperatures. Because it is based on the Kubo-transformed correlation function, this approach allows the direct use of correlation functions obtained from methods such as ring-polymer molecular dynamics and centroid molecular dynamics in determining the influence functional coefficients for subsequent system-solvent simulations. The accuracy of the original procedure and the corrected procedure is investigated across a range of parameters. It is interesting that the correction term comes at zero additional cost. Furthermore, it is possible to improve upon the correction using zero-cost physical intuition and heuristics making the method even more accurate.
Quantum critical collapse abhors a naked singularity
Classical critical collapse yields naked singularities from smooth initial data, challenging cosmic censorship, and shaping the spectrum of primordial black holes. We show that one-loop vacuum polarization near the threshold qualitatively changes this outcome by dressing the singularity with a horizon within a controlled semiclassical regime. In analytically tractable Einstein-scalar critical spacetimes, a one-loop $s$-wave treatment linearized around self-similar backgrounds shows that regularity uniquely selects an asymptotically Minkowskian, vacuum-polarization state. Its renormalized stress tensor carries a universal quantum growing mode that competes with the classical unstable mode, shifts the critical point, and generates a trapped surface along with a finite mass gap at the new threshold, thereby enforcing horizon formation even under arbitrary fine-tuning. In primordial collapse, the threshold shift enters exponentially into the formation fraction, while the mass gap truncates the low-mass tail, suggesting potentially important consequences for the predicted mass spectrum. Furthermore, these results provide a self-consistent semiclassical treatment of critical collapse and yield sharp predictions within the one-loop, near-critical, linearized regime.
Nonequilibrium universality of the nonreciprocally coupled 𝑂(𝑛 1 ) × 𝑂(𝑛 2 ) model
Nonequilibrium dynamics play an important role in all contexts of physics, both classical and quantum as well as living and nonliving, so it is crucial to develop a foundational understanding of nonequilibrium phase transitions. In this work we investigate an important class of nonequilibrium dynamics in the form of nonreciprocal interactions. In particular we study how nonreciprocal coupling between two 𝑂(𝑛𝑖) order parameters (with 𝑖 = 1,2) affects the universality at a multicritical point, extending the analysis of J. T. Young et al. [Phys. Rev. X 10, 011039 (2020)], which considered the case 𝑛 1 = 𝑛 2 = 1, i.e., a ℤ 2 × ℤ 2 model. We show that nonequilibrium fixed points (NEFPs) emerge for a broad range of 𝑛 1 ,𝑛 2 and exhibit intrinsically nonequilibrium critical phenomena, namely a violation of fluctuation-dissipation relations at all scales and underdamped oscillations near criticality in contrast to the overdamped relaxational dynamics of the corresponding equilibrium models. Furthermore, the NEFPs exhibit an emergent discrete scale invariance in certain physically relevant regimes of 𝑛 1 ,𝑛 2 , but not others, depending on whether the critical exponent 𝜈 is real or complex. The boundary between these two regions is described by an exceptional point in the renormalization group (RG) flow, leading to distinctive features in correlation functions and the phase diagram. Another contrast with the previous work is the number and stability of the NEFPs as well as the underlying topology of the RG flow. Lastly, we investigate an extreme form of nonreciprocity where one order parameter is independent of the other order parameter but not vice versa. Unlike the ℤ 2 × ℤ 2 model, which becomes nonperturbative in this case, we identify a distinct nonequilibrium universality class whose dependent field similarly violates fluctuation-dissipation relations but does not exhibit discrete scale invariance or underdamped oscillations near criticality.
Perturbation theory under the truncated Wigner approximation: How system-environment entanglement formation drives quantum decoherence
In discrete quantum systems, quantum decoherence is the disappearance of simple phase relations as a result of interactions with an environment. For many applications, the question is not necessarily how to avoid (inevitable) system-environment interactions, but rather how to design environments that optimally preserve a system's phase relations in spite of such interactions. The formation of system-environment entanglement is a major driving mechanism for decoherence, and a detailed understanding of this process could inform strategies for conserving coherence optimally. This requires scalable, flexible, and systematically improvable quantum dynamical methods that retain detailed information about the entanglement properties of the environment, yet very few current methods offer this combination of features. Here, in this work, we address this need by introducing a theoretical framework wherein we combine the truncated Wigner approximation with standard time-dependent perturbation theory, allowing for computing expectation values of operators in the combined system-environment Hilbert space. We demonstrate the utility of this framework by applying it to the spin-boson model, representative of qubits and simple donor-acceptor systems. For this model, our framework provides an analytical description of perturbative contributions to expectation values. We monitor how quantum decoherence at zero temperature is accompanied by entanglement formation with individual environmental degrees of freedom. Based on this entanglement behavior, we find that the selective suppression of low-frequency environmental modes is particularly effective for mitigating quantum decoherence.
Interaction-induced gradients across a confined fermion lattice
An imposed chemical potential gradient A ↑ = dμ ↑ /dx on a single fermionic species (“spin up”) directly produces a gradient in the density dρ ↑ /dx across a lattice. We study here the induced density inhomogeneity dρ ↓ /dx in the second fermionic species (“spin down”) which results from fermionic interactions U, even in the absence of a chemical potential gradient A ↓ = 0 on that species. The magnitude of dρ ↓ /dx acquired by the second species grows with U, while the magnitude of dρ ↑ /dx remains relatively constant, that is, set only by A ↑ . For a given A ↑ , we find an interaction strength U * above which the two density gradients are equal in magnitude. We also evaluate the spin-spin correlations and show that, as expected, antiferromagnetism is most dominant at locations where the local density is half filled. The spin polarization induced by sufficiently large gradients, in combination with U, drives ferromagnetic behavior. In the case of repulsive interactions, dρ ↓ /dx = -dρ ↑ /dx. A simple particle-hole transformation determines the related effect in the case of attractive interactions.
Digitizing gauge fields: Lattice Monte Carlo results for future quantum computers
We report that in the near-future noisy intermediate-scale quantum (NISQ) era of quantum computing technology, applications of quantum computing will be limited to calculations of very modest scales in terms of the number of qubits used. The need to represent numeric quantities using limited resources leads to digitization errors which must be taken into account. As a first step towards quantum simulations of realistic high-energy physics problems, we explore classically the effects of digitizing elements of the $\mathrm{SU}(2)$ gauge group to a finite set. We consider several methods for digitizing the group, finding the best performance from an action-preserving projection onto a mesh. Working in (3+1) dimensions, we find that using $\sim 7$ (qu)bits to represent each $\mathrm{SU}(2)$ gauge link induces a digitization error on the order of $10\%$ in short-distance observables and $2\%$ in long-distance observables. Promisingly, our results indicate that each $\mathrm{SU}(2)$ gauge link can be represented by $\mathcal{O}(10)$ (qu)bits, from which we estimate that a $16^3$ $\mathrm{SU}(2)$ lattice could be simulated with no more than $\mathcal{O}(10^5)$ (qu)bits. Lastly, our results on digitization are also of interest as a form of lossy compression that could be used in high-performance classical computing to alleviate communications bottlenecks.
Thermodynamic signatures of an antiferromagnetic quantum critical point inside a superconducting dome
Recent experiments in unconventional superconductors, and in particular iron-based materials, have reported evidence of an antiferromagnetic quantum critical point (AFM-QCP) emerging inside the superconducting dome of the phase diagram. Fluctuations associated with such an AFM-QCP are expected to promote unusual temperature dependencies of thermodynamic quantities. Here, we compute the T dependence of the specific heat C(T) deep inside a fully gapped s +– superconducting state as the AFM-QCP is approached. We find that at the AFM-QCP, the specific heat C(T) vanishes quadratically with temperature, as opposed to the typical exponential suppression seen in fully gapped BCS superconductors. This robust result is due to a nonanalytic contribution to the free energy arising from the general form of the bosonic (AFM) propagator in the SC state. Away from the AFM-QCP, as temperature is lowered, C(T) shows a crossover from a T2 behavior to an exponential behavior, with the crossover temperature scale set by the value of the superconducting gap and the distance to the QCP. As a result, we argue that these features in the specific heat can be used to unambiguously determine the existence of AFM-QCPs inside the superconducting domes of iron-based and other fully gapped unconventional superconductors.
Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen
Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.
Dynamical exponent of a quantum critical itinerant ferromagnet: A Monte Carlo study
Here we consider the effect of the coupling between two-dimensional (2D) quantum rotors near an XY ferromagnetic quantum critical point and spins of itinerant fermions. We analyze how this coupling affects the dynamics of rotors and the self-energy of fermions. A common belief is that near a q = 0 ferromagnetic transition, fermions induce an Ω/q Landau damping of rotors (i.e., the dynamical critical exponent is z = 3) and Landau overdamped rotors give rise to non-Fermi liquid fermionic self-energy Σ∝ω 2/3 . This behavior has been confirmed in previous quantum Monte Carlo (QMC) studies. Here we show that for the XY case the behavior is different. We report the results of large-scale quantum Monte Carlo simulations, which show that at small frequencies z = 2 and Σ∝ω 1/2 . We argue that the new behavior is associated with the fact that a fermionic spin is by itself not a conserved quantity due to spin-spin coupling to rotors, and a combination of self-energy and vertex corrections replaces 1/q in the Landau damping by a constant. We discuss the implication of these results to experiments.
Emergence of many-body quantum chaos via spontaneous breaking of unitarity
It is suggested that many-body quantum chaos appears as the spontaneous symmetry breaking of unitarity in interacting quantum many-body systems. It has been shown that many-body level statistics, probed by the spectral form factor (SFF) defined as K(η,t)=$\langle$|Tr exp(-ηH+itH)| 2 $\rangle$, is dominated by a diffuson-type mode in a field theory analysis. The key finding of this Letter is that the “unitary” η = 0 case is different from the η → 0 ± limit, with the latter leading to a finite mass of these modes due to interactions. This mass suppresses a rapid exponential ramp in the SFF, which is responsible for the fast emergence of Poisson statistics in the noninteracting case, and gives rise to a nontrivial random matrix structure of many-body levels. The interaction-induced mass in the SFF shares similarities with the dephasing rate in the theory of weak localization and the Lyapunov exponent of the out-of-time-ordered correlators.
Spin-orbital liquids and insulator-metal transitions on the pyrochlore lattice
The two orbital Hubbard model, with the electrons additionally coupled to a complex magnetic background, arises in the pyrochlore molybdates. The background involves local moments Hund's coupled to the electrons, driving double exchange ferromagnetism, and antiferromagnetic (AF) tendency arising from competing superexchange. The key scales include the Hubbard repulsion and the superexchange, both of which can be tuned in these materials. They control the phase transition from a ferromagnetic metal to a spin glass metal and then to a spin glass (Mott) insulator. We provide a comprehensive description of the ground state of this model using an unrestricted Hartree-Fock scheme implemented via a simulated annealing procedure and establish the metal-insulator transition line for varying Hubbard interaction and superexchange. The electrons see an effective disorder, due to orbital frustration, already in the ferromagnetic phase. The disorder is further enhanced by antiferromagnetic coupling and the resulting magnetic disorder. As a result, increasing AF coupling shifts the metal-insulator transition to lower Hubbard interaction and gives it an additional "Anderson" character. In conclusion, we provide detailed results on the magnetic and orbital correlations, the density of states, and the optical conductivity.
Zero-point motion of liquid and solid hydrogen
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical estimates of the molecular mean-squared displacement and average translational kinetic energy. Here we find that the former quantity increases with temperature, indicating that a combination of thermal and quantum effects is important near the liquid-solid phase transition, contrary to previous measurements. We also find that the kinetic energy drops dramatically on melting of the crystals, a consequence of the large increase in molar volume together with the Heisenberg indeterminacy principle. Our results are compared with quantum Monte Carlo simulations based on different model potentials. In general, there is good agreement between our findings and theoretical predictions based on the Silvera-Goldman and Buck potentials.
Real-time evolution of Anderson impurity models via tensor network influence functionals
In this work, we present and analyze two tensor network-based influence functional approaches for simulating the real-time dynamics of quantum impurity models such as the Anderson model. Via comparison with recent numerically exact simulations, we show that such methods accurately capture the long-time nonequilibrium quench dynamics. The two parameters that must be controlled in these tensor network influence functional approaches are a time discretization (Trotter) error and a bond dimension (tensor network truncation) error. We show that the actual numerical uncertainties are controlled by an intricate interplay of these two approximations, which we demonstrate in different regimes. Our work opens the door to using these tensor network influence functional methods as general impurity solvers.
Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods
Here, we study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5- to 90-GPa pressures using quantum Monte Carlo methods and many-body perturbation theory. In this range, the system changes from a wide-gap molecular insulator to a semiconductor, altering the nature of the excitations from localized to delocalized. Computed gaps and spectra agree with experiments, proving the ability to predict accurately band gaps of many-body systems in the presence of nuclear quantum and thermal effects.
Phase ambiguity of the measure for continuum Majorana fermions
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Parton degrees of freedom in PDFs from the hadronic tensor and large momentum effective theory
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