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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Higher-order Van Hove singularities in kagome topological bands

Motivated by the growing interest in band structures featuring higher-order Van Hove singularities (HOVHS), we investigate a spinless fermion kagome system characterized by nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping amplitudes. While NN hopping preserves time-reversal symmetry, NNN hopping, akin to chiral hopping on the Haldane lattice, breaks time-reversal symmetry and leads to the formation of topological bands with Chern numbers ranging from 𝐶 = ±1 to ±4. We perform analytical and numerical analysis of the energy bands near the high-symmetry points Γ, ±𝐊, and 𝐌 𝑖 (𝑖 = 1, 2, and 3), which uncover a rich and complex landscape of HOVHS, controlled by the magnitude and phase of the NNN hopping. We observe power-law divergences in the density of states (DOS), 𝜌⁡(𝜀)∼|𝜀| −𝜈 , with exponents 𝜈 = 1/2, 1/3, 1/4, which can significantly affect the anomalous Hall response at low temperatures when the Fermi level crosses the HOVHS. Additionally, the NNN hopping induces the formation of higher Chern number bands 𝐶 = ±2, ±4 in the middle of the spectrum obeying a sublattice interference whereupon electronic states are maximally localized in each of the sublattices when the momentum approaches the three high-symmetry points 𝐌 𝑖 (𝑖 = 1, 2, and 3) on the Brillouin zone boundary. Finally, this classification of HOVHS in kagome systems provides a platform to explore unconventional electronic orders induced by electronic correlations.

Chern insulators↗
DOE OSTI2020

Topological Singularity Induced Chiral Kohn Anomaly in a Weyl Semimetal

The electron-phonon interaction (EPI) is instrumental in a wide variety of phenomena in solid-state physics, such as electrical resistivity in metals, carrier mobility, optical transition, and polaron effects in semiconductors, lifetime of hot carriers, transition temperature in BCS superconductors, and even spin relaxation in diamond nitrogen-vacancy centers for quantum information processing. However, due to the weak EPI strength, most phenomena have focused on electronic properties rather than on phonon properties. One prominent exception is the Kohn anomaly, where phonon softening can emerge when the phonon wave vector nests the Fermi surface of metals. In this paper, we report a new class of Kohn anomaly in a topological Weyl semimetal (WSM), predicted by field-theoretical calculations, and experimentally observed through inelastic x-ray and neutron scattering on WSM tantalum phosphide. Compared to the conventional Kohn anomaly, the Fermi surface in a WSM exhibits multiple topological singularities of Weyl nodes, leading to a distinct nesting condition with chiral selection, a power-law divergence, and non-negligible dynamical effects. Our work brings the concept of the Kohn anomaly into WSMs and sheds light on elucidating the EPI mechanism in emergent topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Dual-Band Polarization Control with Pairwise Positioning of Polarization Singularities in Metasurfaces

Emerging applications of metasurfaces in classical and quantum optics are driving the need for precise polarization control of nearly-degenerate, high quality (𝑄)-factor modes. However, current approaches to creating specifically polarized pairs of modes force a trade-off between maintaining high 𝑄 factors and robustness. Here, we solve this challenge by employing pairwise generation, annihilation, and positioning of polarization singularities, derived from symmetry-guaranteed pairs of symmetry-protected bound states in the continuum. We experimentally demonstrate this design paradigm in silicon metasurfaces with mode splittings of ≈ 20 nm, mode splitting deviations as low as 1 nm, and 𝑄 factors up to 200. Furthermore, this approach opens new avenues for enhancing metasurface performance across a diverse range of applications, including sensing, modulating, nonlinear mixing, and generating quantum light.

Metasurfaces↗
DOE OSTI2020

A Survey of Singular Value Decomposition Methods for Distributed Tall/Skinny Data

The Singular Value Decomposition (SVD) is one of the most important matrix factorizations, enjoying a wide variety of applications across numerous application domains. In statistics and data analysis, the common applications of SVD inclue Principal Components Analysis (PCA) and regression. Usually these applications arise on data that has far more rows than columns, so-called "tall/skinny" matrices. In the big data analytics context, this may take the form of hundreds of millions to billions of rows with only a few hundred columns. There is a need, therefore, for fast, accurate, and scalable tall/skinny SVD implementations which can fully utilize modern computing resources. To that end, we present a survey of three different algorithms for computing the SVD for these kinds of tall/skinny data layouts using MPI for communication. We contextualize these with common big data analytics techniques. Finally, we present both CPU and GPU timing results from the Summit supercomputer, and discuss possible alternative approaches.

Schmidt, Drew↗
DOE OSTI2022

Tunable topological Dirac surface states and van Hove singularities in kagome metal GdV 6 Sn 6

Transition-metal-based kagome materials at van Hove filling are a rich frontier for the investigation of novel topological electronic states and correlated phenomena. To date, in the idealized two-dimensional kagome lattice, topologically Dirac surface states (TDSSs) have not been unambiguously observed, and the manipulation of TDSSs and van Hove singularities (VHSs) remains largely unexplored. Here, we reveal TDSSs originating from a $\mathbb{Z}_2$ bulk topology and identify multiple VHSs near the Fermi level (E F ) in magnetic kagome material GdV 6 Sn 6 . Using in situ surface potassium deposition, we successfully realize manipulation of the TDSSs and VHSs. The Dirac point of the TDSSs can be tuned from above to below E F , which reverses the chirality of the spin texture at the Fermi surface. These results establish GdV 6 Sn 6 as a fascinating platform for studying the nontrivial topology, magnetism, and correlation effects native to kagome lattices. They also suggest potential application of spintronic devices based on kagome materials.

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

singularity-opac

singularity-opac is a library for providing a unified interface for opacities, emissivities, and scattering cross-sections for materials and use in simulation codes. It is designed to be performance portable and run on CPU and GPU.

Dolence, Joshua↗
DOE OSTI2026

Quantum Solver Using Singular Value Decomposition for Computational Fluid Dynamics

Numerical solutions for fluid flow problems are challenging and have been focus of Computational Fluid Dynamics (CFD) research for past several decades. The advent of quantum computing promises exponential speedup in comparison to existing classical methods and alleviate computational constraints posed by CFD problems. Although solutions for most problems of interest in fluid dynamics using quantum computing are distant, recent advances in algorithms, software and hardware provide a path towards realizing this goal. Quantum linear solver algorithms (QLSA) such as Harrow–Hassidim–Lloyd (HHL) and Variational Quantum Linear Solver (VQLS) have been successfully implemented to solve for canonical problems such as Hele-Shaw flow. However, these algorithms still suffer to scale and address problems with ill-conditioned Jacobians. In the current paper, we alleviate these restrictions with a new quantum solver based on Singular Value Decomposition (SVD) and simulate flow past a 2D cylinder. The fidelity of the SVD based quantum solver in predicting the flow past 2D cylinder is computed along with an assessment of errors. Classical and quantum solutions for the flow are compared for different resolutions. Finally, we discuss variation in the solutions based on number of shots used.

Gottiparthi, Kalyan [ORNL] (ORCID:0000000213540255↗
DOE OSTI2022

Novel Solver Algorithms for Nearly Singular Linear Systems Arising in Combustion Modelling

Direct Numerical Simulations of realistic combustion devices are extremely challenging due to the wide separation of scales in the simulation, for example an internal combustion (IC) engine chamber, and the flame thickness of a high-pressure flame. The PeleLMeX solver uses adaptive mesh refinement (AMR) to evolve multi-species reacting flows in the low Mach number limit at the Exascale and relies on an embedded boundary (EB) approach to represent complex geometries. In that framework, the EB geometries often give rise to very small cut-cells along the boundary, which translate into extreme ill-conditioning of the pressure-projection, with eigenvalues that span 15-16 orders of magnitude. In this talk, we focus on the case of a typical IC piston bowl geometry for which we present on a novel approach towards solving these nearly singular linear systems with ILU-based, C-AMG smoothers on massively parallel architectures. In particular, we use scaling and equilibration algorithms to handle the non-normality of the upper triangular factors. This enables us to approximate the highly sequential triangular solve algorithm, embedded in the AMG smoothing-solve phase, with Jacobi iterations. This approximation can be written as a convergent Neumann series whose terms are composed of highly parallel sparse matrix vector multiplications. The result is an algorithm that substantially decreases setup and solve time, compared to state-of-the-art, for these challenging linear systems.

combustion modelling↗
DOE OSTI2022

Singularity-EOS XCAP Report

Solving the Euler equations is a fundamental component of simulating many physical phenomena ranging from high explosives to astrophysics. An equation of state (EOS) is a required piece that relates any two thermodynamic quantities to all other thermodynamic values. The presence of multiple materials within a control volume further complicates the solution requiring additional equations to describe the interaction of materials at a sub-grid level. Equations of state themselves can also come in many forms ranging from simple algebraic relations to more complicated differential equation models that describe material interactions over a broad range of physical conditions. In the latter case, the EOS is often pre-computed at a given set of grid points and provided in a tabular form where additional properties can be derived from the interpolation functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multicollinear singularities in celestial CFT

The purpose of this paper is to study the holomorphic multicollinear limit of (celestial) amplitudes and use it to further investigate the double residue condition for (hard celestial) amplitudes and the celestial operator product expansion. We first set up the notion of holomorphic multicollinear limits of amplitudes and derive the 3-collinear splitting functions for Yang-Mills theory, Einstein gravity, and massless ϕ 3 theory. In particular, we find that in ϕ 3 theory the celestial 3-OPE contains a term with a branch cut. This explicit example confirms that branch cuts can obstruct the double residue condition for hard celestial amplitudes, which is the underlying cause of the celestial Jacobi identities not holding for certain theories. This addresses an ongoing debate in the literature about associativity of the celestial OPEs and concretely demonstrates a new (multi-particle) term in the celestial OPE coming from the multi-particle channel in the amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Open string amplitudes: singularities, asymptotics and new representations

Open string amplitudes at tree level have been studied for over fifty years. However, there is no known analytic form for general n-point amplitudes, and their conventional representation in terms of worldsheet integrals does not make many of their most basic physical properties manifest. Recently, a formulation of these amplitudes exposing the underlying “binary geometry” via the use of “u” variables has given us many insights into their basic features. In this paper, we initiate a systematic exploration of fundamental aspects of open string amplitudes from this new point of view. We begin by finding explicit expressions for the factorization of amplitudes at general massive levels, which are seen to be determined by products of lower-point massless amplitudes with shifted kinematics. We then study the asymptotic behavior when subsets of kinematic variables become large, delineating regimes with exponential (generalized hard scattering) and power-law (generalized Regge) behavior. We also give precise expressions for the asymptotics, which reveal another example of the recently observed property of factorization away from poles. We derive new recursion relations for the amplitude, which when repeatedly applied reduce to infinite series representations with a wider domain of convergence than the usual integral representations. For the five-point case, we present a new closed-form expression for the amplitude that for the first time gives its analytic continuation to all of kinematic space. We also discuss novel relations between amplitudes at different kinematic points following from the recently observed “split” factorizations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities

We describe and compare outcomes of various Multi-Level Monte Carlo (MLMC) method variants, motivated by the potential of improved computational efficiency over rejection based Monte Carlo, which scales poorly with problem dimension. With an eye toward its application to computational chemical physics, we test MLMC's ability to sample trajectories on two problems — a familiar double-well potential, with known stationary distributions, and a Lennard-Jones solid potential (a Galton Board). By sampling Brownian motion trajectories, we are able to compute expectations of observable averages. These multi-basin potential energy problems capture the essence of the challenges with using MLMC, namely, maintaining correspondence of sample paths as time-resolution is varied. Addressing this challenge properly can lead to MLMC significantly outperforming standard Monte Carlo path sampling. We describe the essence of this problem and suggest strategies that circumvent diverging multilevel sample paths for an important class of problems. In the tests we also compare the computational cost of several, “adaptive,” variants of MLMC. Our results demonstrate that MLMC overcomes the collision, time scale limitation of the more familiar Brownian path MC samplers, and our implementation provides tunable error thresholds, making MLMC a promising candidate for application to larger and more complex molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗