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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantum Non-Equilibrium Dynamics Prediction of Electronic Transport Coefficients in Non-Linear Regimes

The goal of this work was to develop unique LLNL capabilities for the computational prediction of electrical, optical and thermal transport properties from quantum simulations. Using a recently developed theory of microscopic quantum transport, we were able to model compressed metallic hydrogen and it’s non-linear and out-of-equilibrium contributions in electrical and thermal transport. This theory was implemented in the open-source, real-space time-dependent density functional theory code Octopus. This model is general and widely applicable to high energy density systems that are important to LLNL and NNSA mission areas.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Juqbox.jl

The Juqbox.jl package implements functionality for solving the quantum optimal control problem for realizing logical gates in closed quantum systems. The dynamics of the quantum system is modeled by Schroedinger's equation, which takes to form of a linear system of ordinary differential equations (ODE). Juqbox.jl solves this ODE by numerical time stepping and applies a gradient-based optimization technique to determine control pulses for driving an initial state to a final state, according to the desired logical gate transformation. To evaluate the gradient, Juqbox.jl applies the ``first discretize, then optimize'' approach based on a discrete adjoint time stepping technique. The actual optimization is performed by the open source Ipopt libaray. Juqbox.jl is written in the Julia programming language which, among many other features, provides a convenient interface to the Ipopt library.

PETERSSON, NILSA.↗
DOE OSTI2022

Research in Quantum Field Theory, Cosmology, and String Theory

This project covered research in theoretical high energy physics at Brandeis University by PI Albion Lawrence and Co-PIs Matthew Headrick and Howard Schnitzer. The work of Albion Lawrence covered quantum field theoretic models of cosmic inflation and of quintessence-type dark energy, consistent with constraints on quantum gravity; the dynamics of open quantum systems, with an eye towards applications to holography; and the application of quantum information theory – particularly measures of quantum entanglement – to quantum field theories and quantum gravity. The work of Matthew Headrick covered the intersection of quantum information theory and quantum gravity, with a focus on the holographic encoding of quantum information theoretic concepts such as entanglement and computational complexity in field theory. Headrick also achieved significant technical results in closed string field theory. The work of Howard Schnitzer covered the computation of quantum information theoretic quantities in quantum field theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

An ab initio exciton model for singlet fission

Here we present an ab initio exciton model that extends the Frenkel exciton model and includes valence, charge-transfer, and multiexcitonic excited states. It serves as a general, parameter-free, yet computationally efficient and scalable approach for simulation of singlet fission processes in multichromophoric systems. A comparison with multiconfigurational methods confirms that our exciton model predicts consistent energies and couplings for the pentacene dimer and captures the correct physics. Calculations of larger pentacene clusters demonstrate the computational scalability of the exciton model and suggest that the mixing between local and charge-transfer excitations narrows the gap between singlet and multiexcitonic states. Local vibrations of pentacene molecules are found to facilitate singlet–multiexcitonic state-crossing and hence are important for understanding singlet fission. The exciton model developed in this work also sets the stage for further implementation of the nuclear gradients and nonadiabatic couplings needed for first principles nonadiabatic quantum molecular dynamics simulations of singlet fission.

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

Topological order and entanglement dynamics in the measurement-only XZZX quantum code

We examine the dynamics of a ( 1 + 1 ) -dimensional measurement-only circuit defined by the stabilizers of the [[5,1,3]] quantum error correcting code interrupted by single-qubit Pauli measurements. The code corrects arbitrary single-qubit errors and it stabilizes an area law entangled state with a D 2 = Z 2 × Z 2 symmetry protected topological (SPT) order, as well as a symmetry breaking (SB) order from a twofold bulk degeneracy. The Pauli measurements break the topological order and induce a phase transition into a trivial area law phase. Allowing more than one type of Pauli measurement increases the measurement-induced frustration and the SPT and SB order can be broken either simultaneously or separately at nonzero measurement rate. This yields a rich phase diagram and unanticipated critical behavior at the phase transitions. Although the correlation length exponent ν = 4 3 and the dynamical critical exponent z = 1 are consistent with bond percolation, the prefactor of the logarithmic entanglement growth may take noninteger multiples of the percolation value. Remarkably, we identify a robust transient scaling regime for the purification dynamics of L qubits. It reveals a modified dynamical critical exponent z * ≠ z , which is observable up to times t ~ L z * and is reminiscent of the relaxation of critical systems into a prethermal state.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Linear embedding of nonlinear dynamical systems and prospects for efficient quantum algorithms

The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic computational plasma physics. This motivates exploring whether a future error-corrected quantum computer could perform these simulations more efficiently than any classical computer. In this work, we describe a method for mapping any finite nonlinear dynamical system to an infinite linear dynamical system (embedding) and detail three specific cases of this method that correspond to previously studied mappings. Then we explore an approach for approximating the resulting infinite linear system with finite linear systems (truncation). Using a number of qubits only logarithmic in the number of variables of the nonlinear system, a quantum computer could simulate truncated systems to approximate output quantities if the nonlinearity is sufficiently weak. Other aspects of the computational efficiency of the three detailed embedding strategies are also discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of Water Due to the H Impact on a Six-Dimensional Potential Energy Surface

The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen. The scattering theory implements a quantum close-coupling (CC) method on a high level ab initio six-dimensional (6D) potential energy surface (PES). Total rovibrational quenching cross sections for excited bending levels were compared with earlier results on a 4D PES with the rigid-bender closecoupling (RBCC) approximation. General agreement between 6D-CC and 4DRBCC calculations are found, but differences are evident including the energy and amplitude of low-energy orbiting resonances. Quenching cross sections from the symmetric and asymmetric stretch modes are provided for the first time. The current 6D-CC calculation provides accurate inelastic data needed for astrophysical modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Plasticity and Kinky Chemistry of Carbon Nanotubes

Since their discovery in 1991, carbon nanotubes have been the subject of intense research interest based on early predictions of their unique mechanical, electronic, and chemical properties. Materials with the predicted unique properties of carbon nanotubes are of great interest for use in future generations of aerospace vehicles. For their structural properties, carbon nanotubes could be used as reinforcing fibers in ultralight multifunctional composites. For their electronic properties, carbon nanotubes offer the potential of very high-speed, low-power computing elements, high-density data storage, and unique sensors. In a continuing effort to model and predict the properties of carbon nanotubes, Ames accomplished three significant results during FY99. First, accurate values of the nanomechanics and plasticity of carbon nanotubes based on quantum molecular dynamics simulations were computed. Second, the concept of mechanical deformation catalyzed-kinky-chemistry as a means to control local chemistry of nanotubes was discovered. Third, the ease of nano-indentation of silicon surfaces with carbon nanotubes was established. The elastic response and plastic failure mechanisms of single-wall nanotubes were investigated by means of quantum molecular dynamics simulations.

Srivastava, Deepak↗
DOE OSTI2023

Quantum Noise Spectroscopy of Dynamical Critical Phenomena

The transition between distinct phases of matter is characterized by the nature of fluctuations near the critical point. We demonstrate that noise spectroscopy can not only diagnose the presence of a phase transition, but can also determine fundamental properties of its criticality. In particular, by analyzing a scaling collapse of the decoherence profile, one can directly extract the critical exponents of the transition and identify its universality class. Our approach naturally captures the presence of conservation laws and distinguishes between classical and quantum phase transitions. In the context of quantum magnetism, our proposal complements existing techniques and provides a novel toolset optimized for interrogating two-dimensional magnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Steady-state properties of multi-orbital systems using quantum Monte Carlo

A precise dynamical characterization of quantum impurity models with multiple interacting orbitals is challenging. In quantum Monte Carlo methods, this is embodied by sign problems. A dynamical sign problem makes it exponentially difficult to simulate long times. A multi-orbital sign problem generally results in a prohibitive computational cost for systems with multiple impurity degrees of freedom even in static equilibrium calculations. Here, we present a numerically exact inchworm method that simultaneously alleviates both sign problems, enabling simulation of multi-orbital systems directly in the equilibrium or nonequilibrium steady-state. The method combines ideas from the recently developed steady-state inchworm Monte Carlo framework [Erpenbeck et al., Phys. Rev. Lett. 130, 186301 (2023)] with other ideas from the equilibrium multi-orbital inchworm algorithm [Eidelstein et al., Phys. Rev. Lett. 124, 206405 (2020)]. We verify our method by comparison with analytical limits and numerical results from previous methods.

Chemistry↗
DOE OSTI2020

Measurement of the sound velocity and Grüneisen parameter of polystyrene at inertial confinement fusion conditions

The principal Hugoniot, sound velocity, and Grüneisen parameter of polystyrene were measured at conditions relevant to shocks in inertial confinement fusion implosions, from 100 to 1000 GPa. The sound velocity is in good agreement with quantum molecular dynamics calculations and all tabular equation of state models at pressures below 200 GPa. Above 200 GPa, the experimental results agree with two of the examined tables, but do not agree with the most recent table developed for design of ICF experiments. The Grüneisen parameter increases with density below ~3.1 g/cm 3 and approaches the asymptotic value for an ideal gas after complete dissociation. This behavior is in good agreement with quantum molecular dynamics results and previous work but is not represented by any of the tabular models. Finally, the discrepancy between tabular models and experimental measurement of the sound velocity and Grüneisen parameter is sufficient to impact simulations of ICF experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A Computational Framework for Simulations of Dissipative Nonadiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices

Here, we introduce a computational framework for simulating nonadiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with midcircuit measurements and resets, enabling the incorporation of environmental effects such as dissipation and dephasing. To demonstrate its capabilities, we simulate energy transfer dynamics in a triad model of photosynthetic chromophores inspired by natural antenna systems. We specifically investigate the role of dissipation during the relaxation dynamics following photoexcitation, where electronic transitions are coupled to the evolution of quantum vibrational modes. Our results indicate that hybrid oscillator-qubit devices, operating with noise levels below the intrinsic dissipation rates of typical molecular antenna systems, can achieve the simulation fidelity required for practical computations on near-term and early fault-tolerant quantum computing platforms.

Hamiltonians↗
DOE OSTI2022

Full-dimensional quantum studies of vibrational energy transfer dynamics between H 2 O and Ar: theory assessing experiment

In this work we report the first full-dimensional quantum mechanical calculations of the ro-vibrational inelastic scattering dynamics between water molecules and argon atoms on an accurate potential energy surface, using a recently developed time-independent quantum method based on the close-coupling approach. The state-to-state integral cross-sections and rate coefficients show strong observance of gap laws. The calculated thermal rate coefficients for the relaxation of the stretching fundamental states of H 2 O are in good agreement with experimental values, while those for the bending overtone state are approximately five times smaller than the values extracted through a previous kinetic modeling of fluorescence decay data. Our state-specific quantum scattering results suggest the need to reassess the kinetic modeling of the experimental data. This work advanced our understanding of the quantum dynamics of vibrationally inelastic energy transfer processes involving polyatomic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Lightwave terahertz quantum manipulation of nonequilibrium superconductor phases and their collective modes

In this work, we present a gauge-invariant density matrix description of nonequilibrium superconductor (SC) states with spatial and temporal correlations driven by intense terahertz (THz) lightwaves. We derive superconductor Bloch-Maxwell equations of motion that extend Anderson pseudospin models to include the Cooper pair center-of-mass motion and electromagnetic propagation effects. We thus describe quantum control of dynamical phases, collective modes, quasiparticle coherence, and high nonlinearities during cycles of carrier wave oscillations, which relates to our recent experiments. Coherent photogeneration of a nonlinear supercurrent with a dc component, achieved via condensate acceleration by an effective lightwave field, dynamically breaks the equilibrium inversion symmetry. Experimental signatures include high harmonic light emission at equilibrium-symmetry-forbidden frequencies, Rabi-Higgs collective modes and quasiparticle coherence, and nonequilibrium moving condensate states tuned by few-cycle THz fields. We use such lightwaves as an oscillating accelerating force that drives strong nonlinearities and anisotropic quasiparticle populations to control and amplify different classes of collective modes, e.g., damped oscillations, persistent oscillations, and overdamped dynamics via Rabi flopping. Recent phase-coherent nonlinear spectroscopy experiments can be modeled by solving the full nonlinear quantum dynamics including self-consistent light-matter coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗