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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Classical, quantum, and thermodynamics of a lattice model exhibiting structural negative thermal expansion

We consider in detail a simple model supporting a single floppy mode that is often used to heuristically describe instances of negative thermal expansion. A key result is that the translational kinetic energy of the dilating bond network scales extensively with system size and results in dynamical properties which differ qualitatively from considerations built upon harmonic models. We develop an analogy between the dynamics of this model and a modified mechanical pendulum to elucidate the connection between the new results and the familiar harmonic limit. We then propose an appropriate Schrödinger equation for this system and study numerically the quantum mechanical solutions. Marked differences from conventional phonon dynamics and thermodynamics are seen in both classical and quantum limits, in particular a strong twofold enhancement of the (negative) coefficient of thermal expansion. We contextualize the results against real material parameters and discuss related empirical observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Influence of classical anisotropy fields on the properties of Heisenberg antiferromagnets within unified molecular field theory

Here, a comprehensive study of the influence of classical anisotropy fields on the magnetic properties of Heisenberg antiferromagnets within unified molecular field theory versus temperature T , magnetic field H , and anisotropy field parameter h A1 is presented for systems comprised of identical crystallographically-equivalent local moments. The anisotropy field for collinear z-axis antiferromagnetic (AFM) ordering is constructed so that it is aligned in the direction of each ordered and/or field-induced thermal-average moment with a magnitude proportional to the moment, whereas that for XY anisotropy is defined to be in the direction of the projection of the moment onto the xy plane, again with a magnitude proportional to the moment. Properties studied include the zero-field Néel temperature T N , ordered moment, heat capacity, and anisotropic magnetic susceptibility of the AFM phase versus T with moments aligned either along the z axis or in the xy plane. Also determined are the high-field magnetization perpendicular to the axis or plane of collinear or planar noncollinear AFM ordering, the high-field magnetization along the z axis of a collinear z -axis AFM, spin-flop (SF), and paramagnetic (PM) phases, and the free energies of these phases versus T , H , and h A1 . Phase diagrams at T =0 in the H z – h A1 plane and at T > 0 in the H z – T plane are constructed for spins S =1/2. For h A1 =0, the SF phase is stable at low field and the PM phase at high field with no AFM phase present. As h A1 increases, the phase diagram contains the AFM, SF, and PM phases. Further increases in h A1 lead to the disappearance of the SF phase and the appearance of a tricritical point on the AFM-PM transition curve. Furthermore, applications of the theory to extract h A1 from experimental low-field magnetic susceptibility data and high-field magnetization versus field isotherms for single crystals of AFMs are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Predicting the production of neutron-rich heavy nuclei in multinucleon transfer reactions using a semi-classical model including evaporation and fission competition, GRAZING-F

Multinucleon transfer reactions have recently attracted attention as a possible path to the synthesis of new neutron-rich heavy nuclei. Here, we study transfer reactions involving massive nuclei with the intention of understanding if the semi-classical model GRAZING coupled to an evaporation and fission competition model can satisfactorily reproduce experimental data on transfer reactions in which fission plays a role. We have taken the computer code grazing and have added fission competition to it (grazing-f) using our current understanding of Γ n /Γ f , fission barriers, and level densities. The code grazing-f seems to satisfactorily reproduce experimental data for +1p, +2p, and +3p transfers but has limitations in reproducing measurements of larger above-target and below-target transfers. Nonetheless, we use grazing-f to estimate production rates of neutron-rich N = 126 nuclei, actinides, and transactinides. The grazing code, with appropriate modifications to account for fission decay as well as neutron emission by excited primary fragments, does not predict large cross sections for multinucleon transfer reactions leading to neutron-rich transactinide nuclei but predicts opportunities to produce new neutron-rich actinide isotopes.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Classical double copy of nonsingular black holes

We apply the classical double copy procedure to a class of regular, non-singular black hole solutions. We give several examples, paying particular attention to a string-theory-corrected black hole solution emerging from T-duality. Non-perturbative stringy corrections introduce an ultraviolet (UV) zero-point length cutoff which results in non-singular black hole spacetimes. Apart from the UV regulator, the solution is equivalent to the Bardeen black hole spacetime. We extend this solution to include an asymptotic de Sitter background. All Yang-Mills field theory quantities associated with the double copy are well-behaved and finite for all values of parameters. Furthermore, we present a thorough analysis of the black hole horizon structure, additionally uncovering a simple yet new connection between horizons on the gravity side and electric fields on the gauge theory side of the double copy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Dark energy with a triplet of classical U(1) fields

Here, we present a new mechanism for cosmic acceleration consisting of a scalar field coupled to a triplet of classical U(1) gauge fields. The gauge fields are arranged in a homogeneous, isotropic configuration, with both electric- and magneticlike vacuum expectation values. The gauge fields provide a masslike term via a Chern-Simons interaction that suspends the scalar away from its potential minimum, thereby enabling potential-dominated evolution. We show this mechanism can drive a brief period of acceleration, such as dark energy, without the need for fine-tunings. We obtain simple analytic results for the dark energy equation of state and dependence on model parameters. In this model, the presence of the gauge field generically leads to a suppression of long-wavelength gravitational waves, with implications for the experimental search for cosmic microwave background B modes and direct detection of a stochastic gravitational wave background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Collective neutrino oscillations on a quantum computer with hybrid quantum-classical algorithm

We simulate the time evolution of collective neutrino oscillations in two-flavor settings on a quantum computer. We explore the generalization of Trotter-Suzuki approximation to time-dependent Hamiltonian dynamics. The trotterization steps are further optimized using the Cartan decomposition of two-qubit unitary gates U ϵ SU(4) in the minimum number of controlled-NOT (CNOT) gates making the algorithm more resilient to the hardware noise. As a result, a more efficient hybrid quantum-classical algorithm is also explored to solve the problem on noisy intermediate-scale quantum devices.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Classically conformal U ( 1 ) ' extended standard model and Higgs vacuum stability

Here, we consider the minimal U(1)' extension of the Standard Model (SM) with conformal invariance at the classical level, where in addition to the SM particle contents, three generations of right-handed neutrinos and a U(1)' Higgs field are introduced. In the presence of the three right-handed neutrinos, which are responsible for the seesaw mechanism, this model is free from all the gauge and gravitational anomalies. The U(1)' gauge symmetry is radiatively broken via the Coleman-Weinberg mechanism, by which the U(1)' gauge boson (Z' boson) mass as well as the Majorana mass for the right-handed neutrinos are generated. The radiative U(1)' symmetry breaking also induces a negative mass squared for the SM Higgs doublet to trigger the electroweak symmetry breaking. In this context, we investigate a possibility to solve the SM Higgs vacuum instability problem. The model includes only three free parameters (U(1)' charge of the SM Higgs doublet, U(1)' gauge coupling and Z' boson mass), for which we perform parameter scan, and identify a parameter region resolving the SM Higgs vacuum instability. We also examine naturalness of the model. The heavy states associated with the U(1)' symmetry breaking contribute to the SM Higgs self-energy. Furthermore, we find an upper bound on Z' boson mass, mZ'≲6 TeV, in order to avoid a fine-tuning severer than 10 % level. The Z' boson in this mass range can be discovered at the LHC Run-2 in the near future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Static spherically symmetric Kerr-Schild metrics and implications for the classical double copy

Here, we discuss the physical interpretation of stress-energy tensors that source static spherically symmetric Kerr-Schild metrics. We find that the sources of such metrics with no curvature singularities or horizons do not simultaneously satisfy the weak and strong energy conditions. Sensible stress-energy tensors usually satisfy both of them. Under most circumstances, these sources are not perfect fluids and contain shear stresses. Furthermore, we show that for these systems the classical double copy associates the electric charge density to the Komar energy density. In addition, we demonstrate that the stress-energy tensors are determined by the electric charge density and their conservation equations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Field theory and weak Euler-Lagrange equation for classical particle-field systems

It is commonly believed that energy-momentum conservation is the result of space-time symmetry. However, for classical particle-field systems, e.g., Klimontovich-Maxwell and Klimontovich- Poisson systems, such a connection hasn't been formally established. The difficulty is due to the fact that particles and the electromagnetic fields reside on different manifolds. To establish the connection, the standard Euler-Lagrange equation needs to be generalized to a weak form. Using this technique, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Tensor network method for reversible classical computation

We develop a tensor network technique that can solve universal reversible classical computational problems, formulated as vertex models on a square lattice [Nat. Commun. 8, 15303 (2017)]. By encoding the truth table of each vertex constraint in a tensor, the total number of solutions compatible with partial inputs and outputs at the boundary can be represented as the full contraction of a tensor network. We introduce an iterative compression-decimation (ICD) scheme that performs this contraction efficiently. The ICD algorithm first propagates local constraints to longer ranges via repeated contraction-decomposition sweeps over all lattice bonds, thus achieving compression on a given length scale. It then decimates the lattice via coarse-graining tensor contractions. Repeated iterations of these two steps gradually collapse the tensor network and ultimately yield the exact tensor trace for large systems, without the need for manual control of tensor dimensions. Our protocol allows us to obtain the exact number of solutions for computations where a naive enumeration would take astronomically long times.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Creation of Magnetic Monopoles in Classical Scattering

We consider the creation of ’t Hooft–Polyakov magnetic monopoles by scattering classical wave packets of gauge fields. An example with eight clearly separated magnetic poles created with parity violating helical initial conditions is shown. No clear separation of topological charge is observed with corresponding parity symmetric initial conditions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Crossover from Classical to Fermi Liquid Behavior in Dense Plasmas

We explore the crossover from classical plasma to quantum Fermi liquid behavior of electrons in dense plasmas. To this end, we analyze the evolution with density and temperature of the momentum lifetime of a test electron introduced in a dense electron gas. This allows us (1) to determine the boundaries of the crossover region in the temperature-density plane and to shed light on the evolution of scattering properties across it, (2) to quantify the role of the fermionic nature of electrons on electronic collisions across the crossover region, and (3) to explain how the concept of the Coulomb logarithm emerges at a high enough temperature but disappears at a low enough temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Classical Simulation of Boson Sampling Based on Graph Structure

Boson sampling is a fundamentally and practically important task that can be used to demonstrate quantum supremacy using noisy intermediate-scale quantum devices. In this Letter, we present classical sampling algorithms for single-photon and Gaussian input states that take advantage of a graph structure of a linear-optical circuit. The algorithms’ complexity grows as so-called treewidth, which is closely related to the connectivity of a given linear-optical circuit. Using the algorithms, we study approximated simulations for local Haar-random linear-optical circuits. For equally spaced initial sources, we show that, when the circuit depth is less than the quadratic in the lattice spacing, the efficient simulation is possible with an exponentially small error. Notably, right after this depth, photons start to interfere each other and the algorithms’ complexity becomes subexponential in the number of sources, implying that there is a sharp transition of its complexity. Finally, when a circuit is sufficiently deep enough for photons to typically propagate to all modes, the complexity becomes exponential as generic sampling algorithms. We numerically implement a likelihood test with a recent Gaussian boson sampling experiment and show that the treewidth-based algorithm with a limited treewidth renders a larger likelihood than the experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Optimal Twirling Depth for Classical Shadows in the Presence of Noise

The classical shadows protocol is an efficient strategy for estimating properties of an unknown state p using a small number of state copies and measurements. In its original form, it involves twirling the state with unitaries from some ensemble and measuring the twirled state in a fixed basis. It was recently shown that for computing local properties, optimal sample complexity (copies of the state required) is remarkably achieved for unitaries drawn from shallow depth circuits composed of local entangling gates, as opposed to purely local (zero depth) or global twirling (infinite depth) ensembles. Here, we consider the sample complexity as a function of the depth of the circuit, in the presence of noise. We find that this noise has important implications for determining the optimal twirling ensemble. Under fairly general conditions, we (i) show that any single-site noise can be accounted for using a depolarizing noise channel with an appropriate damping parameter f, (ii) compute thresholds f th at which optimal twirling reduces to local twirling for Pauli operators, (iii) nth order Renyi entropies (n ≥2), and (iv) provide a meaningful upper bound t max on the optimal circuit depth for any finite noise strength f, which applies to observables and entanglement entropy measurements. In conclusion, these thresholds strongly constrain the search for optimal strategies to implement shadow tomography and are easily tailored to the experimental system at hand.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Composite Qdrift-product formulas for quantum and classical simulations in real and imaginary time

Recent study has shown that it can be advantageous to implement a composite channel that partitions the Hamiltonian H for a given simulation problem into subsets A and B such that H = A + B , where the terms in A are simulated with a Trotter-Suzuki channel and the B terms are randomly sampled via the Qdrift algorithm. Here we extend Qdrift and composite product formulas to imaginary time, formulating candidate classical algorithms for quantum Monte Carlo calculations. We upper bound the induced Schatten- 1 → 1 norm on both imaginary-time Qdrift and composite channels. Another recent result demonstrated that simulations of lattice Hamiltonians containing geometrically local interactions can be improved using a Lieb-Robinson argument to decompose H into subsets that contain only terms supported on that subset of the lattice. Here, we provide a quantum algorithm by unifying this result with the composite approach into “local composite channels” and we upper bound the diamond distance. We provide exact numerical simulations of algorithmic cost by counting the number of gates of the form e − i H j t and e − H j β to meet a certain error tolerance ε . In doing so, we optimize the partitioning into sets A and B using gradient boosted tree models from machine learning. These numerical studies are important given that product formulas have been historically known to outperform analytic upper bounds. We show constant factor advantages for a variety of interesting Hamiltonians, the maximum of which is a ≈ 20 -fold speedup that occurs in the simulation of Jellium. Published by the American Physical Society 2024

Pocrnic, Matthew (ORCID:0000000203089376)↗
DOE OSTI2024

Flag Gadgets Based on Classical Codes

Fault-tolerant syndrome extraction is a key ingredient in implementing fault-tolerant quantum computation. While conventional methods use a number of extra qubits that are linear in the weight of the syndrome, several improvements have been introduced using flag gadgets. In this work, we develop a framework to design flag gadgets using classical codes. Using this framework, we show how to perform fault-tolerant syndrome extraction for any stabilizer code with arbitrary distance using exponentially fewer qubits than conventional methods when qubit measurement and reset are relatively slow compared to a round of error correction. In particular, our method requires only ( 2 t + 1 ) t ⌈ log 2 ( w ) ⌉ flag qubits to fault-tolerantly measure a weight- w stabilizer. We further take advantage of the saving provided by our construction to fault-tolerantly measure multiple stabilizers using a single gadget and show that it maintains the same exponential advantage when it is used to fault-tolerantly extract the syndromes of quantum low-density parity-check codes. Using the developed framework, we perform computer-assisted search to find several small examples where our constructions reduce the number of qubits required. These small examples may be relevant to near-term experiments on small-scale quantum computers. Published by the American Physical Society 2024

Anker, Benjamin↗
DOE OSTI2018

The folate-binding module of Thermus thermophilus cobalamin-dependent methionine synthase displays a distinct variation of the classical TIM barrel: a TIM barrel with a `twist'

Methyl transfer between methyltetrahydrofolate and corrinoid molecules is a key reaction in biology that is catalyzed by a number of enzymes in many prokaryotic and eukaryotic organisms. One classic example of such an enzyme is cobalamin-dependent methionine synthase (MS). MS is a large modular protein that utilizes an S N 2-type mechanism to catalyze the chemically challenging methyl transfer from the tertiary amine (N5) of methyltetrahydrofolate to homocysteine in order to form methionine. Despite over half a century of study, many questions remain about how folate-dependent methyltransferases, and MS in particular, function. Here, the structure of the folate-binding (Fol) domain of MS from Thermus thermophilus is reported in the presence and absence of methyltetrahydrofolate. It is found that the methyltetrahydrofolate-binding environment is similar to those of previously described methyltransferases, highlighting the conserved role of this domain in binding, and perhaps activating, the methyltetrahydrofolate substrate. These structural studies further reveal a new distinct and uncharacterized topology in the C-terminal region of MS Fol domains. Furthermore, it is found that in contrast to the canonical TIM-barrel β 8 α 8 fold found in all other folate-binding domains, MS Fol domains exhibit a unique β 8 α 7 fold. It is posited that these structural differences are important for MS function.

Yamada, Kazuhiro (ORCID:0000000210068610)↗