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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Piecewise interaction picture density matrix quantum Monte Carlo

The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact N-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC (IP-DMQMC) method that overcomes the limitation of only sampling one inverse temperature point at a time, instead allowing for the sampling of a temperature range within a single calculation, thereby reducing the computational cost. At the target inverse temperature, instead of ending the simulation, we incorporate a change of picture away from the interaction picture. The resulting equations of motion have piecewise functions and use the interaction picture in the first phase of a simulation, followed by the application of the Bloch equation once the target inverse temperature is reached. We find that the performance of this method is similar to or better than the DMQMC and IP-DMQMC algorithms in a variety of molecular test systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Hybridized Methods for Quantum Simulation in the Interaction Picture

Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic advantages for some Hamiltonians, but incurs prohibitive constant factors and is incompatible with methods like qubitization. We provide a framework that allows different simulation methods to be hybridized and thereby improve performance for interaction picture simulations over known algorithms. These approaches show asymptotic improvements over the individual methods that comprise them and further make interaction picture simulation methods practical in the near term. Physical applications of these hybridized methods yield a gate complexity scaling as log 2 ⁡ Λ in the electric cutoff Λ for the Schwinger Model and independent of the electron density for collective neutrino oscillations, outperforming the scaling for all current algorithms with these parameters. For the general problem of Hamiltonian simulation subject to dynamical constraints, these methods yield a query complexity independent of the penalty parameter λ used to impose an energy cost on time-evolution into an unphysical subspace.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Efficient simulation of open quantum systems coupled to a reservoir through multiple channels

It is challenging to simulate open quantum systems that are connected to a reservoir through multiple channels. For example, vibrations may induce fluctuations in both energy gaps and electronic couplings, which represent two independent channels of system–bath couplings. Systems of this kind are ubiquitous in the processes of excited state radiationless decay. Combined with density matrix renormalization group (DMRG) and matrix product states (MPS) methods, we develop an interaction-picture chain mapping strategy for vibrational reservoirs to simulate the dynamics of these open systems, resulting in time-dependent spatially local system–bath couplings in the chain-mapped Hamiltonian. This transformation causes the entanglement generated by the system–bath interactions to be restricted within a narrow frequency window of vibrational modes, enabling efficient DMRG/MPS dynamical simulations. We demonstrate the utility of this approach by simulating singlet fission dynamics using a generalized spin-boson Hamiltonian with both diagonal and off-diagonal system–bath couplings. This approach generalizes an earlier interaction-picture chain mapping scheme, allowing for efficient and exact simulation of systems with multi-channel system–bath couplings using matrix product states, which may further our understanding of nonlocal exciton–phonon couplings in exciton transport and the non-Condon effect in energy and electron transfer.

Chemistry↗
DOE OSTI2024

The Gauge Picture of Quantum Dynamics

Although local Hamiltonians exhibit local time dynamics, this locality is not explicit in the Schrödinger picture in the sense that the wavefunction amplitudes do not obey a local equation of motion. We show that geometric locality can be achieved explicitly in the equations of motion by "gauging" the global unitary invariance of quantum mechanics into a local gauge invariance. That is, expectation values $\langle \psi|A|\psi \rangle$ are invariant under a global unitary transformation acting on the wavefunction $|\psi\rangle \to U |\psi\rangle$ and operators $A \to U A U^\dagger$, and we show that it is possible to gauge this global invariance into a local gauge invariance. To do this, we replace the wavefunction with a collection of local wavefunctions $|\psi_J\rangle$, one for each patch of space $J$. The collection of spatial patches is chosen to cover the space; e.g. we could choose the patches to be single qubits or nearest-neighbor sites on a lattice. Local wavefunctions associated with neighboring pairs of spatial patches $I$ and $J$ are related to each other by dynamical unitary transformations $U_{IJ}$. The local wavefunctions are local in the sense that their dynamics are local. That is, the equations of motion for the local wavefunctions $|\psi_J\rangle$ and connections $U_{IJ}$ are explicitly local in space and only depend on nearby Hamiltonian terms. (The local wavefunctions are many-body wavefunctions and have the same Hilbert space dimension as the usual wavefunction.) We call this picture of quantum dynamics the gauge picture since it exhibits a local gauge invariance. The local dynamics of a single spatial patch is related to the interaction picture, where the interaction Hamiltonian consists of only nearby Hamiltonian terms. We can also generalize the explicit locality to include locality in local charge and energy densities.

Physics↗
NASA NTRS2008

Immersive Photography Renders 360 degree Views

An SBIR contract through Langley Research Center helped Interactive Pictures Corporation, of Knoxville, Tennessee, create an innovative imaging technology. This technology is a video imaging process that allows real-time control of live video data and can provide users with interactive, panoramic 360 views. The camera system can see in multiple directions, provide up to four simultaneous views, each with its own tilt, rotation, and magnification, yet it has no moving parts, is noiseless, and can respond faster than the human eye. In addition, it eliminates the distortion caused by a fisheye lens, and provides a clear, flat view of each perspective.

Source record↗
DOE OSTI2021

Theory of Trotter Error with Commutator Scaling

The Lie-Trotter formula, together with its higher-order generalizations, provides a simple approach to decomposing the exponential of a sum of operators. Despite significant effort, the error scaling of such product formulas remains poorly understood. We develop a theory of Trotter error that overcomes the limitations of truncating the Baker-Campbell-Hausdorff expansion. Our analysis directly exploits the commutativity of operator summands, producing tighter error bounds for both real- and imaginary-time evolutions. Whereas previous work achieves similar goals for systems with geometric locality or Lie-algebraic structure, our approach holds in general. We give a host of improved algorithms for digital quantum simulation and quantum Monte Carlo methods, nearly matching or even outperforming the best previous results. Our applications include: (i) a simulation of second-quantized plane-wave electronic structure, nearly matching the interaction-picture algorithm of Low and Wiebe; (ii) a simulation of $k$-local Hamiltonians almost with induced one-norm scaling, faster than the qubitization algorithm of Low and Chuang; (iii) a simulation of rapidly decaying power-law interactions, outperforming the Lieb-Robinson-based approach of Tran et al.; (iv) a hybrid simulation of clustered Hamiltonians, dramatically improving the result of Peng, Harrow, Ozols, and Wu; and (v) quantum Monte Carlo simulations of the transverse field Ising model and quantum ferromagnets, tightening previous analyses of Bravyi and Gosset. We obtain further speedups using the fact that product formulas can preserve the locality of the simulated system. Specifically, we show that local observables can be simulated with complexity independent of the system size for power-law interacting systems, which implies a Lieb-Robinson bound nearly matching a recent result of Tran et al. Our analysis reproduces known tight bounds for first- and second-order formulas. We further investigate the tightness of our bounds for higher-order formulas. For quantum simulation of a one-dimensional Heisenberg model with an even-odd ordering of terms, our result overestimates the complexity by only a factor of $5$. Our bound is also close to tight for power-law interactions and other orderings of terms. This suggests that our theory can accurately characterize Trotter error in terms of both the asymptotic scaling and the constant prefactor.

quantum computing, numerical analysis↗
DOE OSTI2026

Discrete Superconvergence Analysis for Quantum Magnus Algorithms of Unbounded Hamiltonian Simulation

Motivated by various applications, unbounded Hamiltonian simulation has recently garnered great attention. Quantum Magnus algorithms, designed to achieve commutator scaling for time-dependent Hamiltonian simulation, have been found to be particularly efficient for such applications. When applied to unbounded Hamiltonian simulation in the interaction picture, they exhibit an unexpected superconvergence phenomenon. However, existing proofs are limited to the spatially continuous setting and do not extend to discrete spatial discretizations. Here, in this work, we provide the first superconvergence estimate in the fully discrete setting with a finite number of spatial discretization points N, and show that it holds with an error constant uniform in N. The proof is based on the two-parameter symbol class, which, to our knowledge, is applied for the first time in algorithm analysis. The key idea is to establish a semiclassical framework by identifying two parameters through the discretization number and the time step size rescaled by the operator norm, such that the semiclassical uniformity guarantees the uniformity of both. This approach may have broader applications in numerical analysis beyond the specific context of this work.

Borns-Weil, Yonah [University of California, Berke↗
DOE OSTI2019

On the efficiency of different numerical methods for the calculation of intrapulse Raman scattering of optical solitons

In this paper we compare the performance of different numerical methods for the calculation of the asymptotic evolution of soliton self-frequency shift in the presence of intrapulse Raman scattering (IRS) in optical fibers. First we have calculated the order of global accuracy for the fundamental soliton and the second-order bound state of the unperturbed nonlinear Schrödinger equation for the following numerical methods: the simple split step (SS) method, the full SS method, the reduced SS method, the reduced SS method with fourth order Runge–Kutta (RK4), the Blow–Wood method, the fourth order Runge–Kutta in the interaction picture (RK4IP) method and the Agrawal SS method with one and two iterations. We have shown that the asymptotic evolution of soliton self-frequency shift in the presence of IRS in optical fiber can be best described by the Agrawal SS method (compared to the Blow–Wood method and the RK4IP method). The obtained numerical results for the soliton position and frequency are in agreement with the predictions for these parameters according to the perturbation theory. We have shown that in the presence of IRS the fundamental soliton quickly develops an oscillating tail on its left. The generated tail hardly influences the soliton propagation at large distances. At large distances the form of the soliton gradually becomes asymmetric. The increase of the frequency resolution leads to a notable increase of the maximum propagation distance of the numerical soliton under the influence of IRS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Versatile laser-free trapped-ion entangling gates

We present a general theory for laser-free entangling gates with trapped-ion hyperfine qubits, using either static or oscillating magnetic-field gradients combined with a pair of uniform microwave fields symmetrically detuned about the qubit frequency. By transforming into a 'bichromatic' interaction picture, we show that either ${\hat{\sigma }}_{\phi }\otimes {\hat{\sigma }}_{\phi }$ or ${\hat{\sigma }}_{z}\otimes {\hat{\sigma }}_{z}$ geometric phase gates can be performed. The gate basis is determined by selecting the microwave detuning. The driving parameters can be tuned to provide intrinsic dynamical decoupling from qubit frequency fluctuations. The ${\hat{\sigma }}_{z}\otimes {\hat{\sigma }}_{z}$ gates can be implemented in a novel manner which eases experimental constraints. Here, we present numerical simulations of gate fidelities assuming realistic parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum Hamiltonian algorithms for maximum independent sets

ABSTRACT We compare two quantum Hamiltonian algorithms that address the maximum independent set problem: one based on the emergent non-Abelian gauge matrix in adiabatic evolution of an energetically isolated manifold of states; the other based on designed application of single-qubit operations. We demonstrate that they are mathematically equivalent in the sense that one is the other’s interaction picture. Despite their mathematical equivalence, our numerical simulations show significant differences between them in performance, which is explained analytically. Intriguingly, this equivalence unveils that the PXP model, recently prominent in quantum dynamics research, can be viewed as quantum diffusion over the median graph of all independent sets governed by the non-Abelian gauge matrix.

Science & Technology - Other Topics↗
DOE OSTI2020

Optimal control of coupled quantum systems based on the first-order Magnus expansion: Application to multiple dipole-dipole-coupled molecular rotors

This paper presents a method for performing approximate optimal control simulations for quantum systems with multiple coupled degrees of freedom. In this work, the time evolution is simulated using the first-order Magnus expansion in the interaction picture, where the couplings between different degrees of freedom are treated as the perturbation. A numerical implementation procedure is presented that leverages upon pairwise couplings and the separability of the zeroth-order time evolution operator to achieve a reduced computational cost, which is analyzed with respect to the number of degrees of freedom. The formulation is compatible with gradient-free methods to optimize the control field, and a stochastic hill climbing algorithm is adopted for this purpose. As illustrations, optimal control simulations are performed for systems of two and three dipole-dipole-coupled molecular rotors under the influence of a control field. For the two-rotor system, the field is optimized to achieve either orientation or entanglement objectives. For the three-rotor system, the field is optimized either to orient all three rotors in the same direction or to orient one rotor in a particular direction while the other two rotors point in the opposite direction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Proton decays in 16 Ne and 18 Mg and isospin-symmetry breaking in carbon isotopes and isotones

We report that proton-rich nuclei possess unique properties in the nuclear chart. Due to the presence of both continuum coupling and Coulomb interaction, phenomena such as halos, Thomas-Ehrman shift, and proton emissions can occur. Relevant experimental data are difficult to obtain, so that theoretical calculations are needed to understand nuclei at drip lines and to guide experimentalists. In particular, the 16 Ne and 18 Mg isotopes are supposed to be one-proton and/or two-proton emitting nuclei, but associated experimental data are either incomplete or even unavailable. Consequently, we performed Gamow shell model calculations of carbon isotones bearing A = 15 - 18 . Isospin-symmetry breaking occurring in carbon isotones and isotopes is also discussed. It is hereby shown that the mixed effects of continuum coupling and Coulomb interaction at drip lines generate complex patterns in isospin multiplets. Added to that, it is possible to determine the one-proton and two-proton widths of 16 Ne and 18 Mg . Obtained decay patterns are in agreement with those obtained in previous experimental and theoretical works. Moreover, to our knowledge, this is the first theoretical calculation of binding energy and partial decay widths of 18 Mg in a configuration interaction picture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics and Superconvergence for Schrödinger Equation

We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm that is both insensitive to the rapid changes of the time-dependent Hamiltonian and exhibits commutator scaling. Our method can be used for efficient Hamiltonian simulation in the interaction picture. In particular, we demonstrate that for the simulation of the Schrödinger equation, our method exhibits superconvergence and achieves a surprising second order convergence rate, of which the proof rests on a careful application of pseudo-differential calculus. Numerical results verify the effectiveness and the superconvergence property of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Simulating Scenes In Outer Space

Multimission Interactive Picture Planner, MIP, computer program for scientifically accurate and fast, three-dimensional animation of scenes in deep space. Versatile, reasonably comprehensive, and portable, and runs on microcomputers. New techniques developed to perform rapidly calculations and transformations necessary to animate scenes in scientifically accurate three-dimensional space. Written in FORTRAN 77 code. Primarily designed to handle Voyager, Galileo, and Space Telescope. Adapted to handle other missions.

Callahan, John D.↗
NASA NTRS1997

Spherical Camera

Developed largely through a Small Business Innovation Research contract through Langley Research Center, Interactive Picture Corporation's IPIX technology provides spherical photography, a panoramic 360-degrees. NASA found the technology appropriate for use in guiding space robots, in the space shuttle and space station programs, as well as research in cryogenic wind tunnels and for remote docking of spacecraft. Images of any location are captured in their entirety in a 360-degree immersive digital representation. The viewer can navigate to any desired direction within the image. Several car manufacturers already use IPIX to give viewers a look at their latest line-up of automobiles. Another application is for non-invasive surgeries. By using OmniScope, surgeons can look more closely at various parts of an organ with medical viewing instruments now in use. Potential applications of IPIX technology include viewing of homes for sale, hotel accommodations, museum sites, news events, and sports stadiums.

Source record↗
NASA NTRS1994

A Motionless Camera

Omniview, a motionless, noiseless, exceptionally versatile camera was developed for NASA as a receiving device for guiding space robots. The system can see in one direction and provide as many as four views simultaneously. Developed by Omniview, Inc. (formerly TRI) under a NASA Small Business Innovation Research (SBIR) grant, the system's image transformation electronics produce a real-time image from anywhere within a hemispherical field. Lens distortion is removed, and a corrected "flat" view appears on a monitor. Key elements are a high resolution charge coupled device (CCD), image correction circuitry and a microcomputer for image processing. The system can be adapted to existing installations. Applications include security and surveillance, teleconferencing, imaging, virtual reality, broadcast video and military operations. Omniview technology is now called IPIX. The company was founded in 1986 as TeleRobotics International, became Omniview in 1995, and changed its name to Interactive Pictures Corporation in 1997.

Source record↗
NASA NTRS1971

Automated cloud tracking using precisely aligned digital ATS pictures.

An interactive man-computer system, termed WINDCO, which was developed to measure cloud motions from pictures obtained by the ATS-I and ATS-III satellites, is described. The system will measure motions to at least three knots at moderate cost in a real-time environment. Accuracy could be improved by a factor of 4 by incorporating high-resolution visible SMS data.

Smith, E. A.↗
DOE OSTI2021

Spin dynamics in the skyrmion-host lacunar spinel GaV 4 S 8

Here in the lacunar spinel GaV 4 S 8 , the interplay of spin, charge, and orbital degrees of freedom produces a rich phase diagram that includes an unusual Néel-type skyrmion phase composed of molecular spins. To provide insight into the interactions underlying this complex phase diagram, we study the spin excitations in GaV 4 S 8 through inelastic neutron scattering measurements on polycrystalline and single crystal samples. Using linear spin wave theory, we describe the spin wave excitations using a model where V 4 clusters decorate an fcc lattice. The effective cluster model includes a ferromagnetic interaction and a weaker antisymmetric Dzyaloshinskii-Moriya interaction between the neighboring molecular spins. Our work clarifies the spin interactions in GaV 4 S 8 and supports the picture of interacting molecular clusters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗