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At least 37 records · Page 2

Quantum phase transitions in a model Hamiltonian exhibiting entangled simultaneous fermion-pair and exciton condensations

Quantum states of a novel Bose-Einstein condensate, in which both fermion-pair and exciton condensations are simultaneously present, have recently been realized theoretically in a model Hamiltonian system. Here, in this study, we identify quantum phase transitions in that model between fermion-pair and exciton condensations based on a geometric analysis of the convex set of ground-state two-particle reduced density matrices (2-RDMs). The 2-RDM set provides a finite representation of the infinite parameter space of Hamiltonians that readily reveals a fermion-pair condensate phase and two distinct exciton condensate phases, as well as the emergence of first- and second-order phase transitions as the particle number of the system is increased. The set, furthermore, shows that the fermion-exciton condensate (FEC) lies along the second-order phase transition between the exciton and fermion-pair condensate phases. The detailed information about the exciton and fermion-pair phases, the forces behind these phases, as well as their associated transitions provides additional insight into the formation of the FEC condensate, which we anticipate will prove useful in its experimental realization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Excitonic Condensate in Flat Valence and Conduction Bands of Opposite Chirality

Excitonic Bose-Einstein condensation (EBEC) has drawn increasing attention recently with the emergence of 2D materials. A general criterion for EBEC, as expected in an excitonic insulator (EI) state, is to have negative exciton formation energies in a semiconductor. Here, using exact diagonalization of a multiexciton Hamiltonian modeled in a diatomic kagome lattice, we demonstrate that the negative exciton formation energies are only a prerequisite but insufficient condition for realizing an EI. By a comparative study between the cases of both conduction and valence flat bands (FBs) versus that of a parabolic conduction band, we further show that the presence and increased FB contribution to exciton formation provide an attractive avenue to stabilize the excitonic condensate, as confirmed by calculations and analyses of multiexciton energies, wave functions, and reduced density matrices. In conclusion, our results warrant a similar many-exciton analysis for other known and/or new candidates of EIs and demonstrate the FBs of opposite parity as a unique platform for studying exciton physics, paving the way to material realization of spinor BEC and spin superfluidity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Entanglement Benchmarking in Quantum Simulations of Spin Systems

We simulate quantum spin systems and measure entanglement using circuits tailored for near-term quantum computers. Traditional tools like entanglement entropy are limited to pure states and require full state tomography, making them impractical on current hardware. Instead, we employ the novel approach, Positive Partial Transpose (PPT) criterion to efficiently detect pairwise entanglement from two-spin reduced density matrices, applicable to both pure and mixed states. This method enables scalable entanglement detection, providing a practical route to study quantum correlations, phase transitions, and benchmark quantum devices.

Baul, Anshumitra [ORNL] (ORCID:0000000268947191)↗

Density-matrix mean-field theory

Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short in capturing quantum fluctuations, which restricts their applicability to systems with significant quantum effects. In this article, we propose an improved mean-field theory, density-matrix mean-field theory (DMMFT). DMMFT constructs effective Hamiltonians, incorporating quantum environments shaped by entanglements, quantified by the reduced density matrices. Therefore, it offers a systematic and unbiased approach to account for the effects of fluctuations and entanglements in quantum ordered phases. As demonstrative examples, we show that DMMFT can not only quantitatively evaluate the renormalization of order parameters induced by quantum fluctuations, but can also detect the topological quantum phases. Additionally, we discuss the extensions of DMMFT for systems at finite temperatures and those with disorders. Our work provides an efficient approach to explore phases exhibiting unconventional quantum orders, which can be particularly beneficial for investigating frustrated spin systems in high spatial dimensions.

Physics↗

Quantum Theory of the Classical: Einselection, Envariance, Quantum Darwinism and Extantons

Core quantum postulates including the superposition principle and the unitarity of evolutions are natural and strikingly simple. I show that—when supplemented with a limited version of predictability (captured in the textbook accounts by the repeatability postulate)—these core postulates can account for all the symptoms of classicality. In particular, both objective classical reality and elusive information about reality arise, via quantum Darwinism, from the quantum substrate. This approach shares with the Relative State Interpretation of Everett the view that collapse of the wavepacket reflects perception of the state of the rest of the Universe relative to the state of observer’s records. However, our “let quantum be quantum” approach poses questions absent in Bohr’s Copenhagen Interpretation that relied on the preexisting classical domain. Thus, one is now forced to seek preferred, predictable, hence effectively classical but ultimately quantum states that allow observers keep reliable records. Without such (i) preferred basis relative states are simply “too relative”, and the ensuing basis ambiguity makes it difficult to identify events (e.g., measurement outcomes). Moreover, universal validity of quantum theory raises the issue of (ii) the origin of Born’s rule, p k =|ψ k | 2 , relating probabilities and amplitudes (that is simply postulated in textbooks). Last not least, even preferred pointer states (defined by einselection—environment—induced superselection)—are still quantum. Therefore, unlike classical states that exist objectively, quantum states of an individual system cannot be found out by an initially ignorant observer through direct measurement without being disrupted. So, to complete the ‘quantum theory of the classical’ one must identify (iii) quantum origin of objective existence and explain how the information about objectively existing states can appear to be essentially inconsequential for them (as it does for states in Newtonian physics) and yet matter in other settings (e.g., thermodynamics). I show how the mathematical structure of quantum theory supplemented by the only uncontroversial measurement postulate (that demands immediate repeatability—hence, predictability) leads to preferred states. These (i) pointer states correspond to measurement outcomes. Their stability is a prerequisite for objective existence of effectively classical states and for events such as quantum jumps. Events at hand, one can now enquire about their probability—the probability of a pointer state (or of a measurement record). I show that the symmetry of entangled states—(ii) entanglement—assisted invariance or envariance—implies Born’s rule. Envariance also accounts for the loss of phase coherence between pointer states. Thus, decoherence can be traced to symmetries of entanglement and understood without its usual tool—reduced density matrices. A simple and manifestly noncircular derivation of p k =|ψ k | 2 follows. Monitoring of the system by its environment in course of decoherence typically leaves behind multiple copies of its pointer states in the environment. Only pointer states can survive decoherence and can spawn such plentiful information-theoretic progeny. This (iii) quantum Darwinism allows observers to use environment as a witness—to find out pointer states indirectly, leaving systems of interest untouched. Quantum Darwinism shows how epistemic and ontic (coexisting in epiontic quantum state) separate into robust objective existence of pointer states and detached information about them, giving rise to extantons—composite objects with system of interest in the core and multiple records of its pointer states in the halo comprising of environment subsystems (e.g., photons) which disseminates that information throughout the Universe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The Maximal Entanglement Limit in Statistical and High-energy Physics

These lectures advocate the idea that quantum entanglement provides a unifying foundation for both statistical physics and high-energy interactions. I argue that, at sufficiently long times or high energies, most quantum systems approach a Maximal Entanglement Limit (MEL) in which phases of quantum states become unobservable, reduced density matrices acquire a thermal form, and probabilistic descriptions emerge without invoking ergodicity or classical randomness. Within this framework, the emergence of probabilistic parton model, thermalization in the break-up of confining strings and in high-energy collisions, and the universal small-x behavior of structure functions arise as direct consequences of entanglement and geometry of high-dimensional Hilbert space.

36 MATERIALS SCIENCE↗

Quantum simulation of molecules without fermionic encoding of the wave function

Abstract Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the two-electron reduced density matrix (2-RDM) can be expressed as a unique functional of the unencoded N -qubit-particle wave function without approximation, and hence, the energy can be expressed as a functional of the 2-RDM without fermionic encoding of the wave function. In contrast to current hardware-efficient methods, the derived functional has a unique, one-to-one (and onto) mapping between the qubit-particle wave functions and 2-RDMs, which avoids the over-parametrization that can lead to optimization difficulties such as barren plateaus. An application to computing the ground-state energy and 2-RDM of H 4 is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗

Entanglement, partial set of measurements, and diagonality of the density matrix in the parton model

To study quantum properties of the hadron wavefunction at small x, we derived the reduced density matrix for soft gluons in the CGC framework. We explicitly showed that the reduced density matrix is not diagonal in the particle number basis. The off-diagonal components are usually ignored in the conventional parton model. We thus defined the density matrix of ignorance by keeping only the part of the reduced density matrix which can be probed in a limited set of experimental measurements. We calculated Von Neumann entropy for both the reduced and ignorance density matrices. The entropy of ignorance is always greater than the entanglement entropy (computed drom the reduced density matrix) of gluons. Finally, we showed that the CGC reduced density matrix for soft gluons can be diagonalized in a thermal basis with Boltzmann weights suggesting thermalization of new quasi-particle states which we dubbed entangolons.

Duan, Haowu↗

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Abstract An open‐source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited‐state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many‐body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum‐chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microporous structure in silicone polymers with polylactic acid and polyethylene glycol microspheres: Synthesis and characterization

Porosity in polymer parts could improve mechanical properties while reducing weight and density. Individual pores must be small enough that bulk mechanical properties are retained but significant enough to reduce the density of the material. Filler materials can be incorporated into polymer matrices and removed to create voids. Here, this paper focuses on creating spherical pores in silicone matrices by inserting and removing core materials or fillers during post-cure. A method was developed to incorporate pore formers into an uncured polymer resin and remove the pore former materials from the matrix. Polyethylene glycol (PEG) and polylactic acid (PLA) microspheres were created and incorporated into silicone matrices as pore formers. Microspheres with controllable size distributions were formed via an emulsion formation. Microspheres are removed from the matrix by solvent extraction and calcination. Thermogravimetric Analysis (TGA), Dynamic Mechanical Analysis (DMA), and optical imaging characterize and determine the successful creation of micropores in the polymer matrices.

36 MATERIALS SCIENCE↗

Synthesis and Characterization of Polymeric Pore Former Microspheres using Modified Polymer Resin

Porosity in polymer parts is often desired to improve mechanical properties. Individual pores must be small enough that bulk mechanical properties are retained but significant enough to reduce the density of the material. Filler materials can be incorporated into polymer matrices and subsequently removed to create voids. The materials used to create the voids are known as pore-formers. The present research aims to create spherical pores in a silicone matrix by inserting and removing core materials or fillers post-cure. A method was developed to incorporate pore formers into an uncured polymer resin and remove the materials from the matrix. Polyethylene Glycol (PEG) and Polylactic Acid (PLA) microspheres are created and incorporated into silicone matrices as pore formers. Microspheres with controllable size distributions are formed via ultrasonic spray pyrolysis and emulsion formation. Microspheres are removed from the matrix by solvent extraction and calcination. PLA microspheres were modified by hydroxyl addition to the surface to study their solubility in water. PEG-PLA block copolymers are also synthesized and investigated, comparing their physical and chemical properties to the monomers to identify whether the block copolymer microspheres will be more easily removable than their monomeric microspheres. Moreover, other properties including thermal stability, rheology, and mechanical response are studied. The present dissertation provides a comprehensive understanding of the synthesis and characterization of PEG and PLA-based pore formers, toward the future development of feedstock for additive manufacturing porous structures.

Damptey, Ransford↗

Estimation of proportions in mixed pixels through their region characterization

A region of mixed pixels can be characterized through the probability density function of proportions of classes in the pixels. Using information from the spectral vectors of a given set of pixels from the mixed pixel region, expressions are developed for obtaining the maximum likelihood estimates of the parameters of probability density functions of proportions. The proportions of classes in the mixed pixels can then be estimated. If the mixed pixels contain objects of two classes, the computation can be reduced by transforming the spectral vectors using a transformation matrix that simultaneously diagonalizes the covariance matrices of the two classes. If the proportions of the classes of a set of mixed pixels from the region are given, then expressions are developed for obtaining the estmates of the parameters of the probability density function of the proportions of mixed pixels. Development of these expressions is based on the criterion of the minimum sum of squares of errors. Experimental results from the processing of remotely sensed agricultural multispectral imagery data are presented.

Chittineni, C. B.↗

Bayesian-based response expansion and uncertainty quantification using sparse measurement sets

Systems subjected to dynamic loads often require monitoring of their vibrational response, but limitations on the total number and placement of the measurement sensors can hinder the data-collection process. Here, we present an indirect approach to estimate a system’s full-field dynamic response, including all uninstrumented locations, using response measurements from sensors sparsely located on the system. This approach relies on Bayesian inference that utilizes a system model to estimate the full-field response and quantify the uncertainty in these estimates. By casting the estimation problem in the frequency domain, this approach utilizes the modal frequency response functions as a natural, frequency-dependent weighting scheme for the system mode shapes to perform the expansion. This frequency-dependent weighting scheme enables an accurate expansion, even with highly correlated mode shapes that may arise from spatial aliasing due to the limited number of sensors, provided these correlated modes do not have natural frequencies that are closely spaced. Furthermore, the inherent regularization mechanism that arises in this Bayesian-based procedure enables the utilization of the full set of system mode shapes for the expansion, rather than any reduced subset. This approach can produce estimates when considering a single realization of the measured responses, and with some modification, it can also produce estimates for power spectral density matrices measured from many realizations of the responses from statistically stationary random processes. A simply supported beam provides an initial numerical validation, and a cylindrical test article excited by acoustic loads in a reverberation chamber provides experimental validation.

42 ENGINEERING↗

Probing Quantum Telecloning on Superconducting Quantum Processors

Quantum information cannot be perfectly cloned, but approximate copies of quantum information can be generated. Quantum telecloning combines approximate quantum cloning, more typically referred to as quantum cloning, and quantum teleportation. Quantum telecloning allows approximate copies of quantum information to be constructed by separate parties, using the classical results of a Bell measurement made on a prepared quantum telecloning state. Quantum telecloning can be implemented as a circuit on quantum computers using a classical coprocessor to compute classical feedforward instructions using if statements based on the results of a midcircuit Bell measurement in real time. We present universal symmetric optimal 1 → M telecloning circuits and experimentally demonstrate these quantum telecloning circuits for M = 2 up to M = 10, natively executed with real-time classical control systems on IBM Quantum superconducting processors, known as dynamic circuits. We perform the cloning procedure on many different message states across the Bloch sphere, on seven IBM Quantum processors, optionally using the error suppression technique X–X sequence digital dynamical decoupling. Two circuit optimizations are utilized: one that removes ancilla qubits for M = 2,3 , and one that reduces the total number of gates in the circuit but still uses ancilla qubits. Parallel single-qubit tomography with maximum likelihood estimation density matrix reconstruction is used in order to compute the mixed-state density matrices of the clone qubits, and clone quality is measured using quantum fidelity. These results present one of the largest and most comprehensive noisy intermediate-scale quantum computer experimental analyses on (single qubit) quantum telecloning to date. The clone fidelity sharply decreases to 0.5 for M > 5 , but for M = 2 , we are able to achieve a mean clone fidelity of up to 0.79 using dynamical decoupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

GPU-Accelerated Solution of the Bethe–Salpeter Equation for Large and Heterogeneous Systems

We present a massively parallel GPU-accelerated implementation of the Bethe–Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals. We scale our calculations to thousands of GPUs with a hierarchical loop and data distribution strategy. The efficacy of our method is demonstrated by computing the VEEs of several spin defects in wide-band-gap materials, showing that supercells with up to 1000 atoms are necessary to obtain converged results. We discuss the validity of the common approximation that solves the BSE with truncated sums over empty and occupied states. In conclusion, we then apply our GW-BSE implementation to a diamond lattice with 1727 atoms to study the symmetry breaking of triplet states caused by the interaction of a point defect with an extended line defect.

Absorption spectra↗

A simple coin for a 2d entangled walk

We analyze the effect of a simple coin operator, built out of Bell pairs, in a 2d Discrete Quantum Random Walk (DQRW) problem. The specific form of the coin enables us to find analytical and closed form solutions to the recursion relations of the DQRW. The coin induces entanglement between the spin and position degrees of freedom, which oscillates with time and reaches a constant value asymptotically. We probe the entangling properties of the coin operator further, by two different measures. First, by integrating over the space of initial tensor product states, we determine the Entangling Power of the coin operator. Secondly, we compute the Generalized Relative Rényi Entropy between the corresponding density matrices for the entangled state and the initial pure unentangled state. Both the Entangling Power and Generalized Relative Rényi Entropy behaves similar to the entanglement with time. Finally, in the continuum limit, the specific coin operator reduces the 2d DQRW into two 1d massive fermions coupled to synthetic gauge fields, where both the mass term and the gauge fields are built out of the coin parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Model reductions using a projection formulation

A new methodology for model reduction of MIMO systems exploits the notion of an oblique projection. A reduced model is uniquely defined by a projector whose range space and orthogonal to the null space are chosen among the ranges of generalized controllability and observability matrices. The reduced order models match various combinations (chosen by the designer) of four types of parameters of the full order system associated with (1) low frequency response, (2) high frequency response, (3) low frequency power spectral density, and (4) high frequency power spectral density. Thus, the proposed method is a computationally simple substitute for many existing methods, has an extreme flexibility to embrace combinations of existing methods and offers some new features.

De Villemagne, Christian↗

Integrable nonunitary quantum circuits

Here we show that the integrable Lindblad superoperators found recently can be used to build integrable nonunitary quantum circuits with two-site gates by demonstrating that the R(SIC) matrices are completely positive and trace preserving. Using the bond-site transformation, we obtain the corresponding integrable nonunitary quantum circuits with three-site gates. When restricted to the diagonals of the density matrix, these quantum models reduce to integrable classical cellular automata. This approach may pave the way for a systematic construction of circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗