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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Qubit Lattice Algorithms Based on the Schrödinger-Dirac Representation of Maxwell Equations and Their Extensions

It is well known that Maxwell equations can be expressed in a unitary Schrodinger-Dirac representation for homogeneous media. However, difficulties arise when considering inhomogeneous media. A Dyson map points to a unitary field qubit basis, but the standard qubit lattice algorithm of interleaved unitary collision-stream operators must be augmented by some sparse non-unitary potential operators that recover the derivatives on the refractive indices. Here, the effect of the steepness of these derivatives on two-dimensional scattering is examined with simulations showing quite complex wavefronts emitted due to transmissions/reflections within the dielectric objects. Maxwell equations are extended to handle dissipation using Kraus operators. Then, our theoretical algorithms are extended to these open quantum systems. A quantum circuit diagram is presented as well as estimates on the required number of quantum gates for implementation on a quantum computer.

2D electromagnetic scattering↗
DOE OSTI2023

Qubit Lattice Algorithms based on the Schrodinger-Dirac representation of Maxwell Equations and their Extensions

It is well known that Maxwell equations can be expressed in a unitary Schrodinger-Dirac representation for homogeneous media. However, difficulties arise when considering inhomoge- neous media. A Dyson map points to a unitary field qubit basis, but the standard qubit lattice algorithm of interleaved unitary collision-stream operators must be augmented by some sparse non-unitary potential operators that recover the derivatives on the refractive indices. The effect of the steepness of these derivatives on two dimensional scattering is examined with simulations showing quite complex wavefronts emitted due to transmissions/reflections within the dielectric objects. Maxwell equations are extended to handle dissipation using Kraus operators. Then, our theoretical algorithms are extended to these open quantum systems. A quantum circuit diagram is presented as well as estimates on the required number of quantum gates for implementation on a quantum computer.

Vahala, George↗
DOE OSTI2020

TensorFlow Quantum: A Software Framework for Quantum Machine Learning

We introduce TensorFlow Quantum (TFQ), an open source library for the rapid prototyping of hybrid quantum-classical models for classical or quantum data. This framework offers high-level abstractions for the design and training of both discriminative and generative quantum models under TensorFlow and supports high-performance quantum circuit simulators. We provide an overview of the software architecture and building blocks through several examples and review the theory of hybrid quantum-classical neural networks. We illustrate TFQ functionalities via several basic applications including supervised learning for quantum classification, quantum control, simulating noisy quantum circuits, and quantum approximate optimization. Moreover, we demonstrate how one can apply TFQ to tackle advanced quantum learning tasks including meta-learning, layerwise learning, Hamiltonian learning, sampling thermal states, variational quantum eigensolvers, classification of quantum phase transitions, generative adversarial networks, and reinforcement learning. We hope this framework provides the necessary tools for the quantum computing and machine learning research communities to explore models of both natural and artificial quantum systems, and ultimately discover new quantum algorithms which could potentially yield a quantum advantage.

Broughton, Michael↗
DOE OSTI2024

Dynamical simulation via quantum machine learning with provable generalization

Much attention has been paid to dynamical simulation and quantum machine learning (QML) independently as applications for quantum advantage, while the possibility of using QML to enhance dynamical simulations has not been thoroughly investigated. Here we develop a framework for using QML methods to simulate quantum dynamics on near-term quantum hardware. We use generalization bounds, which bound the error a machine learning model makes on unseen data, to rigorously analyze the training data requirements of an algorithm within this framework. Our algorithm is thus resource efficient in terms of qubit and data requirements. Furthermore, our preliminary numerics for the XY model exhibit efficient scaling with problem size, and we simulate 20 times longer than Trotterization on IBMQ-Bogota. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Quantum Krylov subspace algorithms for ground- and excited-state energy estimation

Quantum Krylov subspace diagonalization (QKSD) algorithms provide a low-cost alternative to the conventional quantum phase estimation algorithm for estimating the ground- and excited-state energies of a quantum many-body system. While QKSD algorithms typically rely on using the Hadamard test for estimating Krylov subspace matrix elements of the form $\langle \phi_i|e^{-\widehat{H}τ}|\phi_j\rangle$, the associated quantum circuits require an ancilla qubit with controlled multiqubit gates that can be quite costly for near-term quantum hardware. In this paper, we show that a wide class of Hamiltonians relevant to condensed-matter physics and quantum chemistry contain symmetries that can be exploited to avoid the use of the Hadamard test. We propose a multifidelity estimation protocol that can be used to compute such quantities, showing that our approach, when combined with efficient single-fidelity estimation protocols, provides a substantial reduction in circuit depth. In addition, here we develop a unified theory of quantum Krylov subspace algorithms and present three quantum-classical algorithms for the ground- and excited-state energy estimation problems, where each algorithm provides various advantages and disadvantages in terms of total number of calls to the quantum computer, gate depth, classical complexity, and stability of the generalized eigenvalue problem within the Krylov subspace.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An assessment of coupling algorithms for nuclear reactor core physics simulations

This paper evaluates the performance of multiphysics coupling algorithms applied to a light water nuclear reactor core simulation. The simulation couples the k-eigenvalue form of the neutron transport equation with heat conduction and subchannel flow equations. We compare Picard iteration (block Gauss–Seidel) to Anderson acceleration and multiple variants of preconditioned Jacobian-free Newton–Krylov (JFNK). The performance of the methods are evaluated over a range of energy group structures and core power levels. A novel physics-based approximation to a Jacobian-vector product has been developed to mitigate the impact of expensive on-line cross section processing steps. Numerical simulations demonstrating the efficiency of JFNK and Anderson acceleration relative to standard Picard iteration are performed on a 3D model of a nuclear fuel assembly. Both criticality (k-eigenvalue) and critical boron search problems are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng–Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from the microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young–Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young–Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young–Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests are carried out to verify the effectiveness of the proposed multi-scale method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Two-step perfectly matched layer for arbitrary-order pseudo-spectral analytical time-domain methods

Numerical simulation of an electrodynamic system in empty space requires the implementation of open boundary conditions (BC) to terminate the solution of Maxwell’s equations on the boundaries of the computational domain. The Perfectly Matched Layer (PML) has become the method of choice for open BC with wave equations, as it is straightforward and relatively easy to implement, and offers very efficient and user-adjustable absorption rates. PMLs are most often employed with the Finite-Difference Time-Domain (FDTD) algorithm, which in its most common implementation offers second-order accuracy in space and time on Cartesian grids. Yet, simulations (including some class of electromagnetic Particle-In-Cell simulations) that require higher precision may resort to higher-order Maxwell solvers employing extended finite-difference stencils, or even to pseudo-spectral Maxwell solvers, for which a general, versatile and efficient formulation of the PML has been missing so far. Here we propose a novel “two-step” formulation of the PML that is simple, very versatile and can be used as is with any Maxwell solver. In particular, it is applicable to a large class of Maxwell solvers including the arbitrary-order Pseudo-Spectral Analytical Time-Domain (PSATD) solver, which offers arbitrarily low numerical dispersion when increasing solver order and becomes dispersion-free at infinite order. Analysis and numerical simulations demonstrate that the new formulation is as efficient as the standard PML formulation, both for the FDTD and the PSATD implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

STEPs-SOL, a Peptoid Force Field Parameterization to Include Solvent Effects

As peptoids (N-substituted glycines) continue to gain popularity as a class of biomimetic polymers, the importance and demand for accurate force fields in molecular simulations also grow. Building on the vacuum-optimized Systematic and Extensible Force Field for Peptoids (STEPs) force field, here we present STEPs-SOL, a novel peptoid force field parametrization that effectively incorporates solvent effects to enhance the accuracy of peptoid simulations. The development of STEPs-SOL is based on the need for precise electrostatic modeling achieved through solvent-specific partial charge optimization. Here, our systematic approach significantly improves agreement with experimental measurements, reducing the mean absolute error in cis/trans ratio predictions (ΔG c/t ) by an average of 38% across multiple peptoid residues and solvent environments. This improved parametrization addresses computational challenges associated with nonbonded energies while maintaining a workflow that relies on high-level quantum mechanical data rather than depending solely on limited experimental equilibrium properties. By evaluating the effects of conformational bias in restrained electrostatic potential (RESP) charge generation and examining their impact on peptoid conformations in various solvents, we enhance our understanding of peptoid structural dynamics while providing a more accurate modeling framework.

force field↗
DOE OSTI2016

Plasma electron hole kinematics. II. Hole tracking Particle-In-Cell simulation

The kinematics of a 1-D electron hole is studied using a novel Particle-In-Cell simulation code. A hole tracking technique enables us to follow the trajectory of a fast-moving solitary hole and study quantitatively hole acceleration and coupling to ions. We observe a transient at the initial stage of hole formation when the hole accelerates to several times the cold-ion sound speed. Artificially imposing slow ion speed changes on a fully formed hole causes its velocity to change even when the ion stream speed in the hole frame greatly exceeds the ion thermal speed, so there are no reflected ions. The behavior that we observe in numerical simulations agrees very well with our analytic theory of hole momentum conservation and the effects of “jetting.”.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases

Bromine forms a tetragonal clathrate hydrate structure (TS-I) very rarely observed in clathrate hydrates of other guest substances. The detailed structure, energetics, and dynamics of Br{sub 2} and Cl{sub 2} in TS-I and cubic structure I (CS-I) clathrate hydrates are studied in this work using molecular dynamics and quantum chemical calculations. X-ray diffraction studies show that the halogen-water–oxygen distances in the cages of these structures are shorter than the sum of the van der Waals radii of halogen and oxygen atoms. This suggests that the stabilizing effects of halogen bonding or other non-covalent interactions (NCIs) may contribute to the formation of the unique tetragonal bromine hydrate structure. We performed molecular dynamics simulations of Br{sub 2} and Cl{sub 2} clathrate hydrates using our previously developed five-site charge models for the dihalogen molecules [Dureckova et al. Can. J. Chem. 93, 864 (2015)] which reproduce the computed electrostatic potentials of the dihalogens and account for the electropositive σ-hole of the halogen bond donor (the dihalogen). Analysis of the radial distribution functions, enthalpies of encapsulation, velocity and orientation autocorrelation functions, and polar angle distributions are carried out for Br{sub 2} and Cl{sub 2} guests in various cages to contrast the properties of these guests in the TS-I and CS-I phases. Quantum chemical partial geometry optimizations of Br{sub 2} and Cl{sub 2} guests in the hydrate cages using the M06-2X functional give short halogen-water distances compatible with values observed in X-ray diffraction experiments. NCI plots of guest-cage structures are generated to qualitatively show the relative strength of the non-bonding interactions between dihalogens and water molecules. The differences between behaviors of Br{sub 2} and Cl{sub 2} guests in the hydrate cages may explain why bromine forms the unique TS-I phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Thermodynamics of the adsorption of flexible polymers on nanowires

Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical analyses to investigate structural transitions of the polymer and discuss their dependence on the temperature and on model parameters such as effective wire thickness and attraction strength. The result is a complete hyperphase diagram of the polymer phases, whose locations and stability are influenced by the effective material properties of the nanowire and the strength of the thermal fluctuations. Major structural polymer phases in the adsorbed state include compact droplets attached to or wrapping around the wire, and tubelike conformations with triangular pattern that resemble ideal boron nanotubes. The classification of the transitions is performed by microcanonical inflection-point analysis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

An assessment of atypical mesh topologies for low-Mach large-eddy simulation

An implicit, low-dissipation, low-Mach, variable density control volume finite element formulation is used to explore foundational understanding of numerical accuracy for large-eddy simulation applications on hybrid meshes. Detailed simulation comparisons are made between low-order hexahedral, tetrahedral, pyramid, and wedge/prism topologies against a third-order, unstructured hexahedral topology. Using smooth analytical and manufactured low-Mach solutions, design-order convergence is established for the hexahedral, tetrahedral, pyramid, and wedge element topologies using a new open boundary condition based on energy-stable methodologies previously deployed within a finite-difference context. A wide range of simulations demonstrate that low-order hexahedral- and wedge-based element topologies behave nearly identically in both computed numerical errors and overall simulation timings. Moreover, low-order tetrahedral and pyramid element topologies also display nearly the same numerical characteristics. Although the superiority of the hexahedral-based topology is clearly demonstrated for trivial laminar, principally-aligned flows, e.g., a 1x2x10 channel flow with specified pressure drop, this advantage is reduced for non-aligned, turbulent flows including the Taylor–Green Vortex, turbulent plane channel flow ( Re τ 395), and buoyant flow past a heated cylinder. With the order of accuracy demonstrated for both homogenous and hybrid meshes, it is shown that solution verification for the selected complex flows can be established for all topology types. Although the number of elements in a mesh of like spacing comprised of tetrahedral, wedge, or pyramid elements increases as compared to the hexahedral counterpart, for wall-resolved large-eddy simulation, the increased assembly and residual evaluation computational time for non-hexahedral is offset by more efficient linear solver times. Lastly, most simulation results indicate that modest polynomial promotion provides a significant increase in solution accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Discrimination of correlated and entangling quantum channels with selective process tomography

The accurate and reliable characterization of quantum dynamical processes underlies efforts to validate quantum technologies, where discrimination between competing models of observed behaviors inform efforts to fabricate and operate qubit devices. We present a protocol for quantum channel discrimination that leverages advances in direct characterization of quantum dynamics (DCQD) codes. We demonstrate that DCQD codes enable selective process tomography to improve discrimination between entangling and correlated quantum dynamics. Numerical simulations show selective process tomography requires only a few measurement configurations to achieve a low false alarm rate and that the DCQD encoding improves the resilience of the protocol to hidden sources of noise. Lastly, our results show that selective process tomography with DCQD codes is useful for efficiently distinguishing sources of correlated crosstalk from uncorrelated noise in current and future experimental platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

We theoretically monitor the photoinduced ππ* → nπ* internal conversion process in 4-thiouracil (4TU), triggered by an optical pump. The element-sensitive spectroscopic signatures are recorded by a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We employ high-level electronic structure methods optimized for core-excited electronic structure calculation combined with quantum nuclear wavepacket dynamics computed on two relevant nuclear modes, fully accounting for their quantum nature of nuclear motions. We critically discuss the capabilities and limitations of the resonant technique. For sulfur and nitrogen, we document a pre-edge spectral window free from ground-state background and rich with ππ* and nπ* absorption features. The lowest sulfur K-edge shows strong absorption for both ππ* and nπ*. In the lowest nitrogen K-edge window, we resolve a state-specific fingerprint of the ππ* and an approximate timing of the conical intersection via its depletion. A spectral signature of the nπ* transition, not accessible by UV–vis spectroscopy, is identified. The oxygen K-edge is not sensitive to molecular deformations and gives steady transient absorption features without spectral dynamics. Here, the ππ*/nπ* coherence information is masked by more intense contributions from populations. Altogether, element-specific time-resolved resonant X-ray spectroscopy provides a detailed picture of the electronic excited-state dynamics and therefore a sensitive window into the photophysics of thiobases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces

The diffusion and self-clustering nucleation behavior of hydrogen (H) without vacancies below tungsten (W) surfaces are important for understanding the retention of deuterium (D) in W crystals exposed to high-flux and low-energy D plasma. The H migration energy and binding energy of H to self-clusters near the W(100), W(110), and W(111) surfaces have been investigated by first-principles computer simulations using density functional theory. H diffusion from adsorption sites on the W(100), W(110), and W(111) surfaces into solute sites in the bulk requires energies of at least 1.21, 1.78, and 1.80 eV, respectively, while 0.27, 0.31, and 0.24 eV for the reverse process. In addition, the lateral diffusion of H between two subsurface layers below the W surfaces has been investigated. Two H atoms at a depth of 0.08 nm below the W(110) surface have the highest binding energy, followed by H atom pairs below the W(111) and W(110) surfaces. The nucleation and stability of H clusters depend on the surface orientation. A planar configuration between the first nearest neighbor {100} planes is energetically favorable for H self-clustering below the W(100), W(110), and W(111) surfaces. In conclusion, the thermal stability of a platelet containing 16 H atoms below the W surfaces at 300 and 600 K was also studied by ab initio molecular dynamics simulations, which indicate that the H platelet below a W(111) surface is more stable than that below either the W(100) or the W(110) surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube

Recently, a collective variable “proton indicator” was purposed for tracking an excess proton solvated in bulk water in molecular dynamics simulations. In this work, we demonstrate the feasibility of utilizing the position of this proton indicator as a reaction coordinate to model an excess proton migrating through a hydrophobic carbon nanotube in combined quantum-mechanics/molecular-mechanics simulations. Our results indicate that applying a harmonic restraint to the proton indicator in the bulk solvent near the nanotube pore entrance leads to the recruitment of water molecules into the pore. This is consistent with an earlier study that employed a multistate empirical valence bond potential and a different representation (center of excess charge) of the proton. We attribute this water recruitment to the delocalized nature of the solvated proton, which prefers to be in high-dielectric bulk solvent. While water recruitment into the pore is considered an artifact in the present simulations (because of the artificially imposed restraint on the proton), if the proton were naturally restrained, it could assist in building water wires prior to proton transfer through the pore. The potential of mean force for a proton translocation through the water-filled pore was computed by umbrella sampling, where the bias potentials were applied to the proton indicator. The free energy curve and barrier heights agree reasonably with those in the literature. Finally, the results suggest that the proton indicator can be used as a reaction coordinate in simulations of proton transport in confined environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Improved Kelbg Potentials for Z > 1 and Application to Carbon Plasmas

In this work, we present a general form for the electron‐ion diffractive potential derived from the quantum pair density matrix and fit to the improved Kelbg potential for atomic numbers up to $Z = 54$. We apply classical molecular dynamics using the improved Kelbg potential for carbon with various forms of the Pauli potential to compute internal energies and pressures for hot, dense plasma conditions. Our results are compared to an equation of state model based on path integral Monte Carlo and density functional theory simulations to examine the extent to which the improved Kelbg potential reproduces the internal energy and pressure of carbon plasmas. The regions of validity for carbon agree generally with those derived previously for hydrogen once pressure ionization effects are incorporated. Based on our carbon results and previously published hydrogen studies, we discuss the general applicability and limitations of these potentials for equation of state studies in warm dense matter and high energy density plasmas.

general physics↗