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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 OSTI2021

Topological band and superconductivity in UTe 2

UTe 2 is a likely spin-triplet superconductor that also exhibits evidence for chiral Majorana edge states. A characteristic structural feature of UTe 2 is inversion-symmetry related pairs of U atoms, forming rungs of ladders. Here we show how each rung's two sublattice degrees of freedom play a key role in understanding the electronic structure and the origin of superconductivity. In particular, DFT + U calculations generically reveal a topological band near the chemical potential originating from a band inversion associated with 5f electrons residing on these rungs, necessitating a microscopic description that includes these rung degrees of freedom. Furthermore, we show that a previously identified strong ferromagnetic interaction within a U-U rung leads to a pseudospin-triplet superconducting state that accounts for a nonzero polar Kerr angle, the observed magnetic field-temperature phase diagrams, and nodal Weyl fermions. Finally, our analysis may also be relevant for other U-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Novel approaches to determine B ± and B 0 meson production fractions

We propose novel methods to determine the ϒ ( 4 S ) → B + B − and ϒ ( 4 S ) → B 0 B ¯ 0 decay rates. The precision to which they and their ratio are known yields at present a limiting uncertainty around 2% in measurements of absolute B decay rates, and thus in a variety of applications, such as precision determinations of elements of the Cabibbo-Kobayashi-Maskawa matrix and flavor-symmetry relations. The new methods we propose are based in one case on exploiting the ϒ ( 5 S ) datasets, in the other case on the different average number of charged tracks in B ± and B 0 decays. We estimate future sensitivities using these methods and discuss possible measurements of f d / f u at the (HL-)LHC. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Finite width effects in nonleptonic D -meson decays

Many analyses of two-body nonleptonic decays of D -mesons rely on flavor S U ( 3 ) symmetry relations and fits of experimental data of decays rates to extract the universal transition amplitudes. Such fits assume that the final state mesons are well-defined asymptotic states of QCD. We develop a technique to take into account the finite width effects of the final state mesons and study their effects on the extracted values of transition amplitudes. Published by the American Physical Society 2025

Kumar, Girish (ORCID:0000000160512495)↗

DOE OSTI2020

Emergence of Topologically Nontrivial Spin-Polarized States in a Segmented Linear Chain

The synthesis of new materials with novel or useful properties is one of the most important drivers in the fields of condensed matter physics and materials science. Discoveries of this kind are especially significant when they point to promising future basic research and applications. Van der Waals bonded materials comprised of lower-dimensional building blocks have been shown to exhibit emergent properties when isolated in an atomically thin form. Here, we report the discovery of a transition metal chalcogenide in a heretofore unknown segmented linear chain form, where basic building blocks each consisting of two hafnium atoms and nine tellurium atoms (Hf 2 Te 9 ) are van der Waals bonded end-to-end. First-principle calculations based on density functional theory reveal striking crystal-symmetry-related features in the electronic structure of the segmented chain, including giant spin splitting and nontrivial topological phases of selected energy band states. In this work, atomic-resolution scanning transmission electron microscopy reveals single segmented Hf 2 Te 9 chains isolated within the hollow cores of carbon nanotubes, with a structure consistent with theoretical predictions. Van der Waals-bonded segmented linear chain transition metal chalcogenide materials could open up new opportunities in low-dimensional, gate-tunable, magnetic and topological crystalline systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Quantum materials for nanosensing and fault-tolerant quantum computing

New concepts of symmetry related to topological order emerged from the discovery of the fractional quantum Hall effect and high-temperature superconductivity in strongly correlated electron systems. This led to the study of quantum materials-- materials exhibiting emergent quantum phenomena with no classical analogues. While these materials have engendered exciting basic materials science and physics, realizing novel devices is a key challenge in the field. The goal of this proposal is to harness the unique properties of topological materials for quantum computing and quantum sensing applications. In this project, we investigated a variety of topological superconducting platforms and identified three technologies that can benefit from their quantum properties: quantum memory, single-photon detection, and non reciprocal electronics. The platforms developed in this work will be broadly useful to National Security and Basic Science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1967

Self-decoration effect in lithium ferrite.

Self-decoration effect in thermally etched polycrystalline lithium ferrite, discussing geometric symmetry relation to crystallographic surface orientation

CRYSTAL SURFACE↗

NASA NTRS1971

An explicit form of the Mie phase matrix for multiple scattering calculations in the I, Q, U, and V representation

An explicit expression is obtained for the phase matrix in the I, Q, U, and V Stokes vector representation for a system containing a polydispersion of spherical particles. All of the symmetry relations derived by Hovenier using general arguments are established explicitly. Convenient algorithms are given for the computation of the phase matrix for a spherical polydispersion. Since this theory is so vitally important in radiative transfer, many researchers will need to compute these functions for realistic aerosols distributions. Therefore, results are presented for a haze L distribution so that other researchers will have a way of checking their programs which compute these quantities.

Kattawar, G. W.↗

NASA NTRS1984

Atmospheric transfer of radiation above an inhomogeneous non-Lambertian reflective ground. II - Computational considerations and results

The theoretical foundation for solution of the three-dimensional radiative transfer problem described in the preceding paper is reviewed. Practical considerations involved in implementing the Fourier transform/Gauss-Seidel method on a minicomputer are discussed, along with derivations of symmetry relations and approximations which can be used to enhance the computational efficiency. Model results for a surface whose albedo varies as a step function are presented and compared with published solutions obtained by using the Monte Carlo method.

Diner, D. J.↗

NASA NTRS1989

Solution of multi-center molecular integrals of Slater-type orbitals

The troublesome multi-center molecular integrals of Slater-type orbitals (STO) in molecular physics calculations can be evaluated by using the Fourier transform and proper coupling of the two center exchange integrals. A numerical integration procedure is then readily rendered to the final expression in which the integrand consists of well known special functions of arguments containing the geometrical arrangement of the nuclear centers and the exponents of the atomic orbitals. A practical procedure was devised for the calculation of a general multi-center molecular integrals coupling arbitrary Slater-type orbitals. Symmetry relations and asymptotic conditions are discussed. Explicit expressions of three-center one-electron nuclear-attraction integrals and four-center two-electron repulsion integrals for STO of principal quantum number n=2 are listed. A few numerical results are given for the purpose of comparison.

Tai, H.↗

NASA NTRS1990

U.S.-Japan Workshop on Smart/Intelligent Materials and Systems, Honolulu, HI, Mar. 19-23, 1990, Proceedings

Topics presented include the concept of intelligent materials, the molecular engineering of channel proteins, the prospects, limitations, and requirements of intelligent micro motion systems, the modeling of a shape memory integrated actuator for vibration control of large space structures, and intelligent materials for future electronics. Also presented are the slewing of an active structure, the health monitoring of control system components, the numerical modeling of the microstructure of crystals with symmetry-related variants, and the intelligent material system concept.

Ahmad, Iqbal↗

NASA NTRS1957

Induced Velocities Near a Lifting Rotor with Nonuniform Disk Loading

A method is given for converting known uniformly loaded rotor induced velocities to correspond with arbitrary axisymmetric nonuniform disk load distributions. Numerical results for two specific distributions are given in chart form. Symmetry relations and relations between radial disk loading and wake velocities are developed. Experimental flow measurements are presented and compared with theory. Reasonable agreement is shown in the forward part of the flow when nonuniform loading is assumed, but far behind the rotor the flow is more like that of a wing.

Heyson, Harry H↗

NASA NTRS1994

Development and chromosome mechanics in nematodes: Results from IML-1

A subset of the Caenorhabditis elegans nematodes flown aboard Biorack on IML-1 was analyzed for the fidelity of development and the mechanics of chromosomes at meiosis. To assess meiosis, mutant worms marked at two linked or unlinked loci were inoculated as heterozygous hermaphrodites and allowed to self fertilize. Mendelian segregation ratios and recombination frequency were measured for offspring produced at 1XG or in microgravity. To assess development, worms and embryos were fixed and stained with the DNA dye, Diamidinophenolindole (DAPI), or antibodies specific for antigens expressed in germ cells, pharyngeal and body wall muscles, and gut cells. The distribution of cytoplasmic determinants, cell nuclei counts and positions were scored to assess symmetry relations and anatomical features.

Nelson, G. A.↗

NASA NTRS1994

Coagulation of grains in static and collapsing protostellar clouds

We simulate collisional evolution of grains in dense turbulent molecular cloud cores (or Bok globules) in static equilibrium and free-fall collapse, assuming spherical symmetry. Relative velocities are due to thermal motions, differential settling, and turbulence, with the latter dominant for sonic turbulence with an assumed Kolmogorov spectrum. Realistic criteria are used to determine outcomes of collisions (coagulation vs. destruction) as functions of particle size and velocity. Results are presented for a variety of cloud parameters (radial density profile, turbulent velocity) and particle properties (density, impact strength). Results are sensitive to the assumed mechanical properties (density and impact strength) of grain aggregates. Particle growth is enhanced if aggregates have low density or fractal structures. On a timescale of a few Myr, an initial population of 0.1 micrometers grains may produce dense compact particles approximately 1 micrometer in size, or fluffy aggregates approximately 100 micrometers. For impact strengths less than or equal to 10(exp 6) ergs/g, a steady state is reached between coagulation of small grains and collisional disruption of larger aggregates. Formation of macroscopic aggregates requires high mechanical strengths and low aggregate densities. We assume sonic turbulence during collapse, with varied eddy size scales determining the dissipation rate or turbulence strength. The degree of collisional evolution during collapse is sensitive to the assumed small-scale structure (inner sc ale) of the turbulence. Weak turbulence results in few collisions and preserves the precollapse particle size distribution with little change. Strong turbulence tends to produce net destruction, rather than particle growth, during infall, unless inpact strengths are greater than 10(exp 6)ergs/g.

Weidenschilling, S. J.↗

NASA NTRS2000

R6 Hexameric Insulin Complexed with m-Cresol or Rescorcinol

The structures of three R6 human insulin hexamers have been determined. Crystals of monoclinic m-cresol/insulin, monoclinic resorcinol/insulin, and rhombohedral m-cresol/insulin crystals diffracted to 1.9, 1.9 and 1,78 Angstroms, respectively, and have been refined to residuals of 0.195, 0.179, and 0.200, respectively. In all three structures, a phenolic derivative is found to occupy the phenolic binding site where it forms hydrogen bonds to the carbonyl oxygen of A6 Cys and the nitrogen of A11 Cys. Two additional phenolic derivative binding sites were identified within or between hexamers. The structures of all three hexamers are nearly identical although a large displacement of the N-terminus of one B-chain in both monoclinic structures results from coordination to a sodium ion which is located between symmetry related hexamers. Other minor differences in structure are a consequence of differences in packing in the monoclinic cell as compared to the rhombohedral cell. Based upon the differences in conformation of the B13 Glu side chains in T6, T3R3, and R6 hexamers, the deprotonation of these side chains appears to be associated with the T (right arrow) R conformational transition.

Smith, G. David↗

NASA NTRS2000

Crystallization and Initial X-Ray Diffraction Analysis of Human Pyruvate Dehydrogenase

Human pyruvate dehydrogenase (E1) is a component enzyme of the pyruvate dehydrogenase complex. The enzyme catalyzes the decarboxylation of pyruvate followed by a reductive acetylation of lipoyl groups of the dihydrolipoamide acetyltransferase component of the pyruvate dehydrogenase complex. El is an alpha(sub 2)Beta(sub 2) tetrameric assembly of an approximate molecular mass of 154 kDa. The crystals of this recombinant enzyme have been grown from polyethylene glycol 3350 using vapor diffusion method at 295K. The crystals are characterized as orthorhombic, space group P2(sub 1)2(sub 1)2(sub 1), with cell parameters of a = 64.2, b = 126.9 and c = 190.2 A. Crystals diffracted to a minimum d-spacing of 2.5 A. The asymmetric unit contains one alpha(sub 2)Beta(sub 2) tetrameric El assembly, and self-rotation function analysis showed a pseudo-twofold symmetry relating the two monomers.

Ciszak, Ewa↗

NASA NTRS2001

Crystallization and initial X-ray diffraction analysis of human pyruvate dehydrogenase

Human pyruvate dehydrogenase (E1) is a component enzyme of the pyruvate dehydrogenase complex. The enzyme catalyzes the irreversible decarboxylation of pyruvic acid and the rate-limiting reductive acetylation of the lipoyl moiety linked to the dihydrolipoamide acetyltransferase component of the pyruvate dehydrogenase complex. E1 is an alpha(2)beta(2) tetramer ( approximately 154 kDa). Crystals of this recombinant enzyme have been grown in polyethylene glycol 3350 using a vapor-diffusion method at 295 K. The crystals are characterized as orthorhombic, space group P2(1)2(1)2(1), with unit-cell parameters a = 64.2, b = 126.9, c = 190.2 A. Crystals diffracted to a minimum d spacing of 2.5 A. The asymmetric unit contains one alpha(2)beta(2) tetrameric E1 assembly; self-rotation function analysis showed a pseudo-twofold symmetry relating the two alphabeta dimers.

Pyruvate Dehydrogenase Complex/chemistry↗

NASA NTRS1999

Crystallization and preliminary X-ray diffraction analysis of restriction endonuclease EcoRII

Crystals of the restriction endonuclease EcoRII have been obtained by the vapor-diffusion technique in the presence of ammonium sulfate or polyethylene glycol. The best crystals were grown with ammonium sulfate as a precipitant. Crystals with dimensions of up to 0.6 x 0. 6 x 0.6 mm have been observed. The crystals diffract to about 4.0 A resolution at a cryo-temperature of 100 K using a rotating-anode X-ray source and a Rigaku R-AXIS IV imaging-plate detector. The space group has been determined to be either I23 or I2(1)3, with unit-cell parameters a = b = c = 160.3 A, alpha = beta = gamma = 90 degrees. The crystal asymmetric unit contains two protein molecules, and self-rotation function analysis shows a pseudo-twofold symmetry relating the two monomers. Attempts to improve the resolution of crystal diffraction and to search for heavy-atom derivatives are under way.

Deoxyribonucleases, Type II Site-Specific/chemistr↗