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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Geometric invariants of quantum metrology

Here, we establish a conservation law for the Quantum Fisher Information Matrix (QFIM) expressed as follows; when the QFIM is constructed from a set of observables closed under commutation, i.e., a Lie algebra, the spectrum of the QFIM is invariant under unitary dynamics generated by these same operators. Each Lie algebra therefore endows any quantum state with a fixed “budget” of metrological sensitivity—an intrinsic resource that we show, like optical squeezing in interferometry, cannot be amplified by symmetry-preserving operations. The Uhlmann curvature tensor naturally inherits the same symmetry group, and so quantum incompatibility is similarly fixed. As a result, a metrological analog to Liouville's theorem appears; statistical distances, volumes, and curvatures are invariant under the evolution generated by the Lie algebra. We discuss this as it relates to the quantum analogs of classical optimality criteria. This enables one to efficiently classify useful classes of quantum states at the level of Lie algebras through geometric invariants.

Wilson, Christopher [University of Colorado, Bould↗
DOE OSTI2025

Multiprobe cosmology from the abundance of SPT clusters and DES galaxy clustering and weak lensing

Cosmic shear, galaxy clustering, and the abundance of massive halos each probe the large-scale structure of the Universe in complementary ways. We present cosmological constraints from the joint analysis of the three probes, building on the latest analyses of the lensing-informed abundance of clusters identified by the South Pole Telescope (SPT) and of the auto- and cross-correlation of galaxy position and weak lensing measurements (3 × 2 ⁢pt) in the Dark Energy Survey (DES). We consider the cosmological correlation between the different tracers and we account for the systematic uncertainties that are shared between the large-scale lensing correlation functions and the small-scale lensing-based cluster mass calibration. Marginalized over the remaining Λ cold dark matter (Λ ⁢CDM) parameters (including the sum of neutrino masses) and 52 astrophysical modeling parameters, we measure Ω m = 0.300 ± 0.017 and 𝜎 8 = 0.797 ± 0.026. Compared to constraints from Planck primary cosmic microwave background (CMB) anisotropies, our constraints are only 15% wider with a probability to exceed of 0.22 (1.2⁢𝜎) for the two-parameter difference. We further obtain 𝑆 8 ≡𝜎 8 ⁢(Ω m /0.3) 0.5 = 0.796 ± 0.013 which is lower than the Planck measurement at the 1.6⁢𝜎 level. The combined SPT cluster, DES 3 ×2 ⁢pt, and Planck datasets mildly prefer a nonzero positive neutrino mass, with a 95% upper limit ∑ 𝑚 𝜈 < 0.25 eV on the sum of neutrino masses. Assuming a 𝑤⁢CDM model, we constrain the dark energy equation of state parameter 𝑤 = −1.1⁢5$^{+0.23}_{−0.17}$ and when combining with Planck primary CMB anisotropies, we recover 𝑤 = −1.2⁢0$^{+0.15}_{−0.09}$, a 1.7⁢𝜎 difference with a cosmological constant. The precision of our results highlights the benefits of multiwavelength multiprobe cosmology and our analysis paves the way for upcoming joint analyses of next-generation datasets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The anomaly that was not meant IIB

Type IIB supergravity enjoys a discrete non-Abelian duality group, which has potential quantum anomalies. In this paper we explicitly compute these, and present the bordism group that controls them, modulo some physically motivated assumptions. Quite surprisingly, we find that they do not vanish, which naively would signal an inconsistency of F-theory. Remarkably, a subtle modification of the standard 10d Chern-Simons term cancels these anomalies, a fact which relies on the specific field content of type IIB supergravity. We also discover other ways to cancel this anomaly, via a topological analog of the Green-Schwarz mechanism. These alternative type IIB theories have the same low energy supergravity limit as ordinary type IIB, but a different spectrum of extended objects. They could either be part of the Swampland, or connect to the standard theory via domain walls.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Electron-donating functional groups strengthen ligand-induced chiral imprinting on CsPbBr3 quantum dots

Abstract Chiral perovskite nanoparticles and films are promising for integration in emerging spintronic and optoelectronic technologies, yet few design rules exist to guide the development of chiral material properties. The chemical space of potential building blocks for these nanostructures is vast, and the mechanisms through which organic ligands can impart chirality to the inorganic perovskite lattice are not well understood. In this work, we investigate how the properties of chiral ammonium ligands, the most common organic ligand type used with perovskites, affect the circular dichroism of strongly quantum confined CsPbBr 3 nanocrystals. We show that aromatic ammonium ligands with stronger electron-donating groups lead to higher-intensity circular dichroism associated with the lowest-energy excitonic transition of the perovskite nanocrystal. We argue that this behavior is best explained by a modulation of the exciton wavefunction overlap between the nanocrystal and the organic ligand, as the functional groups on the ligand can shift electron density toward the organic species-perovskite lattice interface to increase the imprinting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The role of quantum computing in advancing scientific high-performance computing: A perspective from the ADAC institute

Quantum computing (QC) has gained significant attention over the past two decades due to its potential for speeding up classically demanding tasks. This transition from an academic focus to a thriving commercial sector is reflected in substantial global investments. While advancements in qubit counts and functionalities continue at a rapid pace, current quantum systems still lack the scalability for practical applications, facing challenges such as too high error rates and limited coherence times. Here, this perspective paper examines the relationship between QC and high-performance computing (HPC), highlighting their complementary roles in enhancing computational efficiency. It is widely acknowledged that even fully error-corrected QC will not be suited for all computational tasks. Rather, future compute infrastructures are anticipated to employ quantum acceleration within hybrid systems that integrate HPC and QC. While QC can enhance classical computing, traditional HPC remains essential for maximizing quantum acceleration. This integration is a priority for supercomputing centers and companies, sparking innovation to address the challenges of merging these technologies. The novelty of this work lies in its unique perspective, reflecting the collective insights of the Accelerated Data Analytics and Computing (ADAC) Institute, a global consortium of over 20 leading HPC centers. Recognizing the growing importance of QC, ADAC established a Quantum Computing Working Group in 2023 to foster collaboration and knowledge-sharing among its members. This paper synthesizes insights from the group’s collaborative efforts and incorporates findings from a member survey that captures shared experiences, ongoing projects, and strategic directions. By outlining the current landscape and challenges of QC integration into HPC ecosystems, this work offers HPC specialists practical and forward-looking guidance on the opportunities and implications of QC in computationally intensive endeavors.

Accelerated Data Analytics and↗
DOE OSTI2021

Clifford Circuit Optimization with Templates and Symbolic Pauli Gates

The Clifford group is a finite subgroup of the unitary group generated by the Hadamard, the CNOT, and the Phase gates. This group plays a prominent role in quantum error correction, randomized benchmarking protocols, and the study of entanglement. Here we consider the problem of finding a short quantum circuit implementing a given Clifford group element. Our methods aim to minimize the entangling gate count assuming all-to-all qubit connectivity. First, we consider circuit optimization based on template matching and design Clifford-specific templates that leverage the ability to factor out Pauli and SWAP gates. Second, we introduce a symbolic peephole optimization method. It works by projecting the full circuit onto a small subset of qubits and optimally recompiling the projected subcircuit via dynamic programming. CNOT gates coupling the chosen subset of qubits with the remaining qubits are expressed using symbolic Pauli gates. Software implementation of these methods finds circuits that are only 0.2% away from optimal for 6 qubits and reduces the two-qubit gate count in circuits with up to 64 qubits by 64.7% on average, compared with the Aaronson-Gottesman canonical form.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

GeSn-on-GaAs with photoconductive carrier lifetime >400 ns: role of substrate orientation and atomistic simulation

Group IV GeSn quantum material finds application in electronics and silicon-compatible photonics. Synthesizing these materials with low defect density and high carrier lifetime is a potential challenge due to lattice mismatch induced defects and tin segregation at higher growth temperature. Recent advancements in the growth of these GeSn materials on Si, Ge, GaAs, and with substrate orientations, demonstrated different properties using epitaxial and chemical deposition methods. This article addresses the effect of GaAs substrate orientation and misorientation on the materials’ properties and carrier lifetimes in epitaxial Ge 0.94 Sn 0.06 layers. With starting GaAs substrates of (100)/2°, (100)/6°, (110) and (111)A orientations, Ge 0.94 Sn 0.06 epitaxial layers were grown with an intermediate Ge buffer layer by molecular beam epitaxy and analyzed by several analytical tools. X-ray analysis displayed good crystalline quality, and Raman spectroscopy measurements showed blue shifts in phonon wavenumber due to biaxial compressive strain in Ge 0.94 Sn 0.06 epilayers. Cross-sectional transmission electron microscopy analysis confirmed the defect-free heterointerface of Ge 0.94 Sn 0.06 /Ge/GaAs heterostructure. Minority carrier lifetimes of the unintentionally doped n-type Ge 0.94 Sn 0.06 epilayers displayed photoconductive carrier lifetimes of >400 ns on (100)/6°, 319 ns on (100)/2°, and 434 ns on (110) GaAs substrate at 1500 nm excitation wavelength. On the other hand, Ge 0.94 Sn 0.06 layer showed poor carrier lifetime on (111)A GaAs substrate. The observed differences in carrier lifetimes were correlated with the formation energy of the Ge on (100)/6° and (100)/2° GaAs heterointerface using Stillinger–Weber interatomic potential model-based atomistic simulation with different heterointerfacial bonding by Synopsys QuantumATK tool. Total energy computation of 6280-atom Ge/GaAs supercell on (100)/6° leads to lower formation energy than (100)/2°, making it more thermodynamically stable. Hence, the growth of the GeSn/III–V material system using misoriented (100) substrates that are more thermodynamically stable will enhance the performances of optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exploring the synergy of kinematics and dynamics for collider physics

In collider experiments, an event is characterized by two distinct yet mutually complementary features: the “global features” and the “local features.” Kinematic information such as the event topology of a hard process, masses, and spins of particles comprises global features spanning the entire phase space. This global feature can be inferred from reconstructed objects. In contrast, representations of particles in gauge groups, such as quantum chromodynamics (QCD), offer localized features revealing the dynamics of an underlying theory. These local features, particularly observed in the patterns of radiation as raw data in various detector components, complement the global kinematic features. We propose a simple but effective neural network architecture that seamlessly integrates information from both kinematics and QCD to enhance the signal sensitivity at colliders. Published by the American Physical Society 2024

Ban, Kayoung (ORCID:000000019691877X)↗
DOE OSTI2022

Fixed Depth Hamiltonian Simulation via Cartan Decomposition

Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize limited quantum resources remains an open problem. In this study, we tackle this problem by presenting a constructive algorithm, based on Cartan decomposition of the Lie algebra generated by the Hamiltonian, which generates quantum circuits with time-independent depth. We highlight our algorithm for special classes of models, including Anderson localization in one-dimensional transverse field $\mathrm{XY}$ model, where $\mathscr{O}$(n 2 )-gate circuits naturally emerge. Compared to product formulas with significantly larger gate counts, our algorithm drastically improves simulation precision. In addition to providing exact circuits for a broad set of spin and fermionic models, our algorithm provides broad analytic and numerical insight into optimal Hamiltonian simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Designs from Local Random Quantum Circuits with SU ( d ) Symmetry

The generation of k -designs (pseudorandom distributions that emulate the Haar measure up to k moments) with local quantum circuit ensembles is a problem of fundamental importance in quantum information and physics. Despite the extensive understanding of this problem for ordinary random circuits, the crucial situations in which symmetries or conservation laws are in play are known to pose fundamental challenges and remain little understood. Here, we construct explicit local unitary ensembles that can achieve high-order unitary k -designs under transversal continuous symmetry, in the particularly important SU ( d ) case. Specifically, we define the convolutional quantum alternating (CQA) group generated by 4-local SU ( d ) -symmetric Hamiltonians as well as associated 4-local SU ( d ) -symmetric random unitary circuit ensembles and prove that they form and converge to SU ( d ) -symmetric k -designs, respectively, for all k < n ( n − 3 ) / 2 , with n being the number of qudits. A key technique that we employ to obtain the results is the Okounkov-Vershik approach to S n representation theory. To study the convergence time of the CQA ensemble, we develop a numerical method using the Young orthogonal form and the S n branching rule. We provide strong evidence for a subconstant spectral gap and certain convergence time scales of various important circuit architectures, which contrast with the symmetry-free case. We also provide comprehensive explanations of the difficulties and limitations in rigorously analyzing the convergence time using methods that have been effective for cases without symmetries, including Knabe’s local gap threshold and Nachtergaele’s martingale methods. This suggests that a novel approach is likely necessary for understanding the convergence time of SU ( d ) -symmetric local random circuits. Published by the American Physical Society 2024

Li, Zimu (ORCID:0000000314736492)↗
DOE OSTI2024

Superconducting Qubits for Dark Matter Detection

Developments over the last decade have pushed the search for particle dark matter (DM) to new frontiers, including the keV-scale lower mass limit for thermally-produced DM. Galactic DM at this mass is kinematically matched with the energy needed to break a Cooper pair in common superconductors (~meV). Quantum sensors such as superconducting qubits are sensitive to these broken Cooper pairs, and can potentially be exploited as low-threshold detectors for particle-like DM scattering. The Quantum Science Center group at Fermilab exploring the use of qubit-based detectors for particle detection in the LOUD surface dilution fridge facility. This talk will discuss recent R&D efforts to understand qubit response to energy depositions through a combination of measurements in LOUD and low-energy G4CMP simulations of our superconducting qubit chips.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

NanoMechanics: Elasticity and Friction in Nano‐Objects

A large scientific and technological effort is underway to investigate the properties of two‐dimensional (2D) materials to become building blocks in integrated nano‐electronic and photonic circuits, composites, coatings, energy harvesting nano‐ systems, nano‐sensors, and nano‐electro‐mechanical systems (NEMS).While several experiments and calculations have revealed exciting novel phenomena in these nanostructures, many scientific and technological questions remain open. In particular, understanding and controlling the structure and mechanical properties of 2D materials at the interface with a solid surface is of key importance to enable the aforementioned nanotechnologies, as well as to fulfill the potential of strain engineering to tailor their properties. The vision of this DoE research program was to investigate novel mechanical properties and phenomena in 1D and 2D materials with the overarching goal of defining a new basic understanding of mechanical behavior in nano and quantum systems. The group of the PI has developed in the last years several studies on the mechanical properties of Carbon nanotubes and oxide nanobelts, more recently the PI has focused her attention on the properties of two‐dimensional materials, such as graphene and MoS 2 , which are a few‐atomic‐layer thick films and hold a great potential for technological and energy applications. The most studied 2D material is graphene, existing as a single layer of graphite or a few‐layer thick epitaxial graphene film. Graphene possesses a large in‐plane Young’s modulus as well as high intrinsic carrier mobility, and high in‐plane thermal conductivity. Besides graphene, also 2D films of graphene oxide (GO), hexagonal Boron Nitride (h‐BN), and transition metal dichalcogenides such as MoS 2 exhibit unique and excellent properties and hold great promise for nanotechnology applications. This research program was aimed at developing a new basic understanding of the mechanical properties of 1D and 2D materials at the interface with solid substrates, with a focus on the role of defects, materials structure, and substrate interaction. Ultimately, we aimed at developing the basic knowledge and experimental tools for manipulating 1D and 2D materials’ structure, stacking, substrate interaction, defects, and number of layers to realize an entirely new class of ultra‐hard, ultra‐thin, and ultra‐light active materials with ad‐ hoc mechanical properties for a variety of applications.

2D Materials↗
DOE OSTI2025

Unification of finite symmetries in the simulation of many-body systems on quantum computers

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can result in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed-matter physics and ab initio electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware and demonstrate the emulation of symmetry-adapted quantum phase estimation for preparing coherent superpositions of quantum states in various irreducible representations of a symmetry group. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries quantumly for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.

quantum algorithms↗
DOE OSTI2025

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Predicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding. Accurately accounting for all interactions requires robust quantum-mechanical (QM) benchmarks, which are scarce for ligand-pocket systems. Additionally, disagreement between “gold standard” Coupled Cluster (CC) and Quantum Monte Carlo (QMC) methods casts doubt on many benchmarks for larger non-covalent systems. We introduce the “QUantum Interacting Dimer” (QUID) benchmark framework containing 170 non-covalent (non-)equilibrium systems modeling chemically and structurally diverse ligand-pocket motifs. Symmetry-adapted perturbation theory shows that QUID broadly covers non-covalent binding motifs and energetic contributions. Robust binding energies are obtained using complementary CC and QMC methods, achieving agreement of 0.5 kcal/mol. The benchmark data analysis reveals that several dispersion-inclusive density functional approximations provide accurate energy predictions, though their atomic van der Waals forces differ in magnitude and orientation. Contrarily, semiempirical methods and empirical force fields require improvements in capturing non-covalent interactions (NCIs) for out-of-equilibrium geometries. The wide span of NCIs, highly accurate interaction energies, and analysis of molecular properties take QUID beyond the “gold standard” for QM benchmarks of ligand-protein systems.

Puleva, Mirela [University of Luxembourg, Luxembou↗
DOE OSTI2024

Quantum error thresholds for gauge-redundant digitizations of lattice field theories

In the quantum simulation of lattice gauge theories, gauge symmetry can be either fixed or encoded as a redundancy of the Hilbert space. While gauge-fixing reduces the number of qubits, keeping the gauge redundancy can provide code space to mitigate and correct quantum errors by checking and restoring Gauss’s law. In this work, we consider the correctable errors for generic finite gauge groups and design the quantum circuits to detect and correct them. We calculate the error thresholds below which the gauge-redundant digitization with Gauss’s law error correction has better fidelity than the gauge-fixed digitization involving only gauge-invariant states. Our results provide guidance for fault-tolerant quantum simulations of lattice gauge theories. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum JPEG

The joint photographic expert group algorithm compresses a digital image by filtering its high spatial-frequency components. Similarly, we introduce a quantum algorithm that uses the quantum Fourier transform to discard the high spatial-frequency qubits of an image, downsampling it to a lower resolution. This allows one to capture, compress, and send images even with limited quantum resources for storage and communication. We show under which conditions this protocol is advantageous with respect to its classical counterpart.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

2-Group global symmetries and anomalies in six-dimensional quantum field theories

We examine six-dimensional quantum field theories through the lens of higher-form global symmetries. Every Yang-Mills gauge theory in six dimensions, with field strength ƒ (2) , naturally gives rise to a continuous 1-form global symmetry associated with the 2-form instanton current J (2) ~ * Tr (ƒ (2) $\wedge$ ƒ (2) ). We show that suitable mixed anomalies involving the gauge field ƒ (2) and ordinary 0-form global symmetries, such as flavor or Poincaré symmetries, lead to continuous 2-group global symmetries, which allow two flavor currents or two stress tensors to fuse into the 2-form current J (2) . We discuss several features of 2-group symmetry in six dimensions, many of which parallel the four-dimensional case. The majority of six-dimensional supersymmetric conformal field theories (SCFTs) and little string theories have infrared phases with non-abelian gauge fields. We show that the mixed anomalies leading to 2-group symmetries can be present in little string theories, but that they are necessarily absent in SCFTs. This allows us to establish a previously conjectured algorithm for computing the ’t Hooft anomalies of most SCFTs from the spectrum of weakly-coupled massless particles on the tensor branch of these theories. We then apply this understanding to prove that the a -type Weyl anomaly of all SCFTs with a tensor branch must be positive, a > 0.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗