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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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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Frieze charge-stripes in a correlated kagome superconductor

In kagome metals, geometric frustration, electronic correlations and band topology combine to produce a wide range of intriguing phenomena. Among them, CsCr$_3$Sb$_5$ offers an opportunity to investigate unconventional superconductivity in a strongly correlated kagome system, with indications of frustrated magnetism and quantum criticality. Here, we demonstrate a cascade of density-wave transitions with distinct symmetries in bulk single crystals of CsCr$_3$Sb$_5$. Using spectroscopic imaging scanning tunneling microscopy, we uncover a unidirectional density wave that breaks all mirror symmetries -- resembling a chiral density wave -- but that also retains a mirror glide symmetry. We refer to this as a frieze charge stripe order phase, as its symmetry properties correspond to one of the fundamental frieze symmetry groups. A combination of high-resolution imaging, Fourier analysis and theoretical simulations reveal the key role of sublattice degrees of freedom in stabilizing this phase, characterized by internal chiral textures of opposite handedness. These findings suggest that superconductivity in CsCr$_3$Sb$_5$ emerges from this distinct density wave state and provide fresh insight into realizing electronic phases governed by frieze symmetry groups in quantum materials.

Cheng, Siyu [Boston College, Chestnut Hill, MA (Un↗
DOE OSTI2021

Two-photon above-threshold ionization of helium

Multiphoton ionization provides a clear window into the nature of electron correlations in the helium atom. In the present study, the final-state energy range extends up to the region near the N = 2 and N = 3 ionization thresholds, where two-photon ionization proceeds via continuum intermediate states above the lowest threshold. Our calculations are performed using multichannel quantum defect theory (MQDT) and the streamlined R-matrix method. The sum and integration over all intermediate states in the two-photon ionization amplitude is evaluated using the inhomogeneous R-matrix method developed by Robicheaux and Gao. The seamless connection of that method with MQDT allows us to present high-resolution spectra of the final-state Rydberg resonances. Our analysis classifies the resonances above the N = 2 threshold in terms of their group theory quantum numbers. Furthermore, their dominant decay channels are found to obey the previously conjectured propensity rule far more weakly for these even-parity states than was observed for the odd-parity states relevant to single-photon ionization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Primitive quantum gates for an S U ( 2 ) discrete subgroup: Binary tetrahedral

We construct a primitive gate set for the digital quantum simulation of the binary tetrahedral ($\mathbb{BT}$) group on two quantum architectures. This nonabelian discrete group serves as a crude approximation to $SU(2)$ lattice gauge theory while requiring five qubits or one quicosotetrit per gauge link. The necessary basic primitives are the inversion gate, the group multiplication gate, the trace gate, and the $\mathbb{BT}$ Fourier transform over $\mathbb{BT}$. We experimentally benchmark the inversion and trace gates on ibm nairobi, with estimated fidelities between $14-55\%$, depending on the input state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Novel Phases and Dynamics of Multi-orbital Mott Insulators

The goal of this project is to gain theoretical insight into magnetism in the presence of spin-orbit coupling (SOC) for multi-orbital Mott insulators. Inspired by the exact solution of the Kitaev model that harbors a quantum spin liquid with novel excitations and struck by its relevance for materials with anisotropic orbital interactions, the PI will explore various new classes of 4d and 5d transition metal oxides. Starting with all electron Hamiltonians, the PI will derive minimal magnetic models. The aim will be to understand the role played by orbital frustration, even in the absence of any geometric frustration, in creating orbitally ordered as well as spin-orbital liquid phases. Orbital frustration arises primarily from the directional or anisotropic nature of d-orbitals in contrast to the isotropic nature of the spin degree of freedom. These models will be investigated by a variety of theoretical and numerical methods, including exact diagonalization, mean field theories, density matrix renormalization group and quantum Monte Carlo methods. Testable predictions for three experiments: nuclear magnetic resonance (NMR) and resonant x-ray scattering (RXS) to probe orbital ordering and pump-probe experiments to probe quantum dynamics will test the validity of these models for materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Decorated TQFTs and their Hilbert spaces

We discuss topological quantum field theories that compute topological invariants which depend on additional structures (or decorations) on three-manifolds. The q-series invariant $\hat{Z}$(q) proposed by Gukov, Pei, Putrov, and Vafa is an example of such an invariant. We describe how to obtain these decorated invariants by cutting and gluing and make a proposal for Hilbert spaces that are assigned to two-dimensional surfaces in the $\hat{Z}$-TQFT.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The quantum $\mathrm{UV}$-$\mathrm{IR}$ map for line defects in $$ \mathfrak{gl} $$(3)-type class $\mathcal{S}$ theories

We consider the quantum UV-IR map for line defects in class S theories of $\mathfrak{gl}$(3)-type. This map computes the protected spin character which counts framed BPS states with spin for the bulk-defect system. We give a geometric method of computing this map motivated by the physics of five-dimensional $\mathcal{N}$ = 2 supersymmetric Yang-Mills theory, and compute it explicitly in various examples. As a spin-off we propose a new way of computing a certain specialization of the HOMFLY polynomial for links in $\mathbb{R}^3$, as a sum over BPS webs attached to the link.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

Splitting of molecular hydrogen (H 2 ) into bridging and terminal hydrides is a common step in transition metal chemistry. In this paper, we propose a novel organometallic platform for cleavage of multiple H 2 molecules, which combines metal centers capable of stabilizing multiple oxidation states, and ligands bearing positioned pendant basic groups. Using quantum chemical modeling, we show that low-valent, early transition metal diniobium(II) complexes with diphosphine ligands featuring pendant amines can favorably uptake up to 8 hydrogen atoms, and that the energetics are favored by the formation of intramolecular dihydrogen bonds. This result suggests new possible strategies for the development of hydrogen scavenger molecules that are able to perform reversible splitting of multiple H 2 molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fragility of the nematic spin liquid induced by diagonal couplings in the square-lattice SU(3) model

Here, we present a large-scale density matrix renormalization group (DMRG) study of the spin-1 SU(3) bilinear-biquadratic model on the square lattice, which was suggested to host a nematic spin liquid state in recent DMRG calculations. We report that this spin liquid appears to strongly compete with a three-sublattice magnetic order. To further study the competition between the two states, and the reason of the emergent nematic spin liquid, we included an additional next-nearest-neighbor SU(3) symmetric interactions along one of the two plaquette diagonal directions. This allows to tune the square-lattice model to the triangular-lattice model. By computing spin correlation functions and various order parameters, we find that the three-sublattice order may develop at infinitesimal additional new coupling, at least within the precision of our study. Compared with the previous findings that the nematic spin liquid is stable in extended parameter regions with additional couplings that respect the lattice symmetries of the square lattice, we argue that here the diagonal couplings, which frustrate the bipartite-lattice structure, rapidly suppress the two-sublattice fluctuations and the three-sublattice order thus wins. This numerical result is consistent with the conjecture that the nematic spin liquid emerges from the competition between two- and three-sublattice fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Topological Superconductivity in the Doped Chiral Spin Liquid on the Triangular Lattice

It has been established that the undoped, i.e., δ = 0 , system has a CSL ground state in the parameter region 0.32 ≤ J χ / J ≤ 0.56 . Upon light doping, we find that the ground state of the system is consistent with a Luther-Emery liquid with power-law superconducting and charge-density-wave correlations but short-range spin-spin correlations. In particular, the superconducting correlations, whose pairing symmetry is consistent with d ± i d wave, are dominant at all hole doping concentrations. Overall, our results provide direct evidences that doping the CSL on the triangular lattice can naturally give rise to topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

CCAT-prime: Designs and status of the first light 280 GHz MKID array and mod-cam receiver

The CCAT-prime project's first light array will be deployed in Mod-Cam, a single-module testbed and first light cryostat, on the Fred Young Submillimeter Telescope (FYST) in Chile's high Atacama desert in late 2022. FYST is a six-meter aperture telescope being built on Cerro Chajnantor at an elevation of 5600 meters to observe at millimeter and submillimeter wavelengths. 1 Mod-Cam will pave the way for Prime-Cam, the primary first generation instrument, which will house up to seven instrument modules to simultaneously observe the sky and study a diverse set of science goals from monitoring protostars to probing distant galaxy clusters and characterizing the cosmic microwave background (CMB). At least one feedhorn-coupled array of microwave kinetic inductance detectors (MKIDs) centered on 280 GHz will be included in Mod-Cam at first light, with additional instrument modules to be deployed along with Prime-Cam in stages. The first 280 GHz detector array was fabricated by the Quantum Sensors Group at NIST in Boulder, CO and includes 3,456 polarization- sensitive MKIDs. Current mechanical designs allow for up to three hexagonal arrays to be placed in each single instrument module. We present details on this first light detector array, including mechanical designs and cold readout plans, as well as introducing Mod-Cam as both a testbed and predecessor to Prime-Cam.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Unravelling the Glycan Code: Molecular Dynamics and Quantum Chemistry Reveal How O-Glycan Functional Groups Govern OgpA Selectivity in Mucin Degradation by Akkermansia muciniphila

Mucins, heavily O-glycosylated glycoproteins, are a key component of mucus, and certain gut microbiota, including Akkermansia muciniphila , can utilise mucin glycans as a carbon source. Akkermansia muciniphila produces the O-glycopeptidase enzyme OgpA, which cleaves peptide bonds at the N-terminus of serine (Ser) or threonine (Thr) residues carrying O-glycan substitutions, with selectivity influenced by the O-glycan functional groups. Using molecular dynamics (MD) simulations and quantum chemistry calculations, we explored how different O-glycan groups affect OgpA's selectivity. Our results show that peptides bind to the enzyme via hydrogen bonds, π–π interactions, van der Waals forces and electrostatic interactions, with key residues, including Tyr90, Val138, Gly176, Tyr210 and Glu91, playing important roles. The primary determinant of selectivity is the interaction between the peptide's functional group and the enzyme's binding cavity, while peptide–enzyme interface interactions are secondary. Quantum chemistry calculations reveal that OgpA prefers peptides with a lower electrophilic character. This study provides new insights into mucin degradation by gut microbiota enzymes, advancing our understanding of this critical biological process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantum real-time evolution using tensor renormalization group methods

We introduce an approach for approximate real-time evolution of quantum systems using tensor renormalization group (TRG) methods originally developed for imaginary time. We use higher-order TRG to generate a coarse-grained time evolution operator for a 1+1⁢D transverse Ising model with a longitudinal field. We show that the standard tensor norm used for the singular value decomposition-based truncation is degenerate and propose an alternate method to discriminate. We show that it is effective and efficient in evolving Gaussian wave packets for one and two particles in the disordered phase, while ordered phase behavior is more challenging to capture. We compare our algorithm with local simulators for universal quantum computers and discuss possible benchmarking in the near future.

lattice gauge theory↗
DOE OSTI2021

Quantum Spin Torque Driven Transmutation of an Antiferromagnetic Mott Insulator

The basic model of spin-transfer torque (STT) in antiferromagnetic spintronics considers the exchange of angular momentum between quantum spins of flowing electrons and noncollinear-to-them localized spins treated as classical vectors. These vectors are assumed to realize Néel order in equilibrium, ↑ ↓ ∙∙∙ ↑ ↓, and their STT-driven dynamics is described by the Landau-Lifshitz-Gilbert (LLG) equation. However, many experimentally employed materials (such as archetypal NiO) are strongly electron-correlated antiferromagnetic Mott insulators (AFMIs) whose localized spins form a ground state quite different from the unentangled Néel state | ↑ ↓ ∙∙∙ ↑ ↓$\rangle$. The true ground state is entangled by quantum spin fluctuations, leading to the expectation value of all localized spins being zero, so that LLG dynamics of classical vectors of fixed length rotating due to STT cannot even be initiated. Instead, a fully quantum treatment of both conduction electrons and localized spins is necessary to capture the exchange of spin angular momentum between them, denoted as quantum STT. We use a recently developed time-dependent density matrix renormalization group approach to quantum STT to predict how injection of a spin-polarized current pulse into a normal metal layer coupled to an AFMI overlayer via exchange interaction and possibly small interlayer hopping—mimicking, e.g., topological-insulator/NiO bilayer employed experimentally—will induce a nonzero expectation value of AFMI localized spins. This new nonequilibrium phase is a spatially inhomogeneous ferromagnet with a zigzag profile of localized spins. The total spin absorbed by AFMI increases with electron-electron repulsion in AFMIs, as well as when the two layers do not exchange any charge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗