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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exponential Improvements in the Simulation of Lattice Gauge Theories Using Near-Optimal Techniques

We report a first-of-its-kind analysis on post-Trotter simulation of U(1), SU(2), and SU(3) lattice gauge theories including fermions in arbitrary spatial dimension. We provide explicit circuit constructions as well as T-gate counts and logical qubit counts for Hamiltonian simulation. We find a reduction of up to 25 orders of magnitude in space-time volume over Trotter methods for simulations of non-Abelian lattice gauge theories relevant to the standard model. This improvement results from our algorithm having polynomial scaling with the number of colors in the gauge theory, achieved by utilizing oracle constructions relying on the sparsity of physical operators, in contrast to the exponential scaling seen in state-of-the-art Trotter methods, which employ explicit mappings onto Pauli operators. Our work demonstrates that the use of advanced algorithmic techniques leads to dramatic reductions in the cost of simulating fundamental interactions, bringing it in step with resources required for first-principles quantum simulation of chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Physics-Reinforced Machine Learning Algorithms for Multiscale Closure Model Discovery

The central objective of this project was to address the challenge of modeling and simulating complex multiscale turbulence phenomena by leveraging physics-guided machine learning (PGML) and hybrid modeling approaches. By integrating physics-based methods with data-driven models, the research focused on achieving robust and scalable solutions for geophysical turbulence, enhancing numerical weather prediction and climate research tools. The project resulted in significant advancements in computational modeling paradigms, predictive tools for reduced-order modeling, and innovative algorithms for fluid dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2006

Coherent Detection of High-Rate Optical PPM Signals

A method of coherent detection of high-rate pulse-position modulation (PPM) on a received laser beam has been conceived as a means of reducing the deleterious effects of noise and atmospheric turbulence in free-space optical communication using focal-plane detector array technologies. In comparison with a receiver based on direct detection of the intensity modulation of a PPM signal, a receiver based on the present method of coherent detection performs well at much higher background levels. In principle, the coherent-detection receiver can exhibit quantum-limited performance despite atmospheric turbulence. The key components of such a receiver include standard receiver optics, a laser that serves as a local oscillator, a focal-plane array of photodetectors, and a signal-processing and data-acquisition assembly needed to sample the focal-plane fields and reconstruct the pulsed signal prior to detection. The received PPM-modulated laser beam and the local-oscillator beam are focused onto the photodetector array, where they are mixed in the detection process. The two lasers are of the same or nearly the same frequency. If the two lasers are of different frequencies, then the coherent detection process is characterized as heterodyne and, using traditional heterodyne-detection terminology, the difference between the two laser frequencies is denoted the intermediate frequency (IF). If the two laser beams are of the same frequency and remain aligned in phase, then the coherent detection process is characterized as homodyne (essentially, heterodyne detection at zero IF). As a result of the inherent squaring operation of each photodetector, the output current includes an IF component that contains the signal modulation. The amplitude of the IF component is proportional to the product of the local-oscillator signal amplitude and the PPM signal amplitude. Hence, by using a sufficiently strong local-oscillator signal, one can make the PPM-modulated IF signal strong enough to overcome thermal noise in the receiver circuits: this is what makes it possible to achieve near-quantum-limited detection in the presence of strong background. Following quantum-limited coherent detection, the outputs of the individual photodetectors are automatically aligned in phase by use of one or more adaptive array compensation algorithms [e.g., the least-mean-square (LMS) algorithm]. Then the outputs are combined and the resulting signal is processed to extract the high-rate information, as though the PPM signal were received by a single photodetector. In a continuing series of experiments to test this method (see Fig. 1), the local oscillator has a wavelength of 1,064 nm, and another laser is used as a signal transmitter at a slightly different wavelength to establish an IF of about 6 MHz. There are 16 photodetectors in a 4 4 focal-plane array; the detector outputs are digitized at a sampling rate of 25 MHz, and the signals in digital form are combined by use of the LMS algorithm. Convergence of the adaptive combining algorithm in the presence of simulated atmospheric turbulence for optical PPM signals has already been demonstrated in the laboratory; the combined output is shown in Fig. 2(a), and Fig. 2(b) shows the behavior of the phase of the combining weights as a function of time (or samples). We observe that the phase of the weights has a sawtooth shape due to the continuously changing phase in the down-converted output, which is not exactly at zero frequency. Detailed performance analysis of this coherent free-space optical communication system in the presence of simulated atmospheric turbulence is currently under way.

Vilnrotter, Victor↗
NASA NTRS2003

Compact Interconnection Networks Based on Quantum Dots

Architectures that would exploit the distinct characteristics of quantum-dot cellular automata (QCA) have been proposed for digital communication networks that connect advanced digital computing circuits. In comparison with networks of wires in conventional very-large-scale integrated (VLSI) circuitry, the networks according to the proposed architectures would be more compact. The proposed architectures would make it possible to implement complex interconnection schemes that are required for some advanced parallel-computing algorithms and that are difficult (and in many cases impractical) to implement in VLSI circuitry. The difficulty of implementation in VLSI and the major potential advantage afforded by QCA were described previously in Implementing Permutation Matrices by Use of Quantum Dots (NPO-20801), NASA Tech Briefs, Vol. 25, No. 10 (October 2001), page 42. To recapitulate: Wherever two wires in a conventional VLSI circuit cross each other and are required not to be in electrical contact with each other, there must be a layer of electrical insulation between them. This, in turn, makes it necessary to resort to a noncoplanar and possibly a multilayer design, which can be complex, expensive, and even impractical. As a result, much of the cost of designing VLSI circuits is associated with minimization of data routing and assignment of layers to minimize crossing of wires. Heretofore, these considerations have impeded the development of VLSI circuitry to implement complex, advanced interconnection schemes. On the other hand, with suitable design and under suitable operating conditions, QCA-based signal paths can be allowed to cross each other in the same plane without adverse effect. In principle, this characteristic could be exploited to design compact, coplanar, simple (relative to VLSI) QCA-based networks to implement complex, advanced interconnection schemes. The proposed architectures require two advances in QCA-based circuitry beyond basic QCA-based binary-signal wires described in the cited prior article. One of these advances would be the development of QCA-based wires capable of bidirectional transmission of signals. The other advance would be the development of QCA circuits capable of high-impedance state outputs. The high-impedance states would be utilized along with the 0- and 1-state outputs of QCA.

Fijany, Amir↗
DOE OSTI2026

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗
DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

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

Neuralized fermionic tensor networks for quantum many-body systems

In this work, we describe a class of neuralized fermionic tensor network states (NN-fTNSs) that introduce nonlinearity into fermionic tensor networks through configuration-dependent neural network transformations of the local tensors. The construction uses the fTNS algebra to implement a natural fermionic sign structure and is compatible with standard tensor network algorithms but gains enhanced expressivity through the neural network parametrization. Using the 1D and 2D Fermi-Hubbard models as benchmarks, we demonstrate that NN-fTNSs achieve order of magnitude improvements in the ground-state energy compared to pure fTNSs with the same bond dimension and can be systematically improved through both the tensor network bond dimension and the neural network parametrization. Compared to existing fermionic neural quantum states based on Slater determinants and Pfaffians, NN-fTNSs offer a physically motivated alternative fermionic structure. Furthermore, compared to such states, NN-fTNSs naturally exhibit improved computational scaling and we demonstrate a construction that achieves linear scaling with the lattice size.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Towards large-scale quantum optimization solvers with few qubits

Quantum computers hold the promise of more efficient combinatorial optimization solvers, which could be game-changing for a broad range of applications. However, a bottleneck for materializing such advantages is that, in order to challenge classical algorithms in practice, mainstream approaches require a number of qubits prohibitively large for near-term hardware. Here we introduce a variational solver for MaxCut problems over $m={{\mathcal{O}}}({n}^{k})$ binary variables using only n qubits, with tunable k > 1. The number of parameters and circuit depth display mild linear and sublinear scalings in m , respectively. Moreover, we analytically prove that the specific qubit-efficient encoding brings in a super-polynomial mitigation of barren plateaus as a built-in feature. Altogether, this leads to high quantum-solver performances. For instance, for m = 7000, numerical simulations produce solutions competitive in quality with state-of-the-art classical solvers. In turn, for m = 2000, experiments with n = 17 trapped-ion qubits feature MaxCut approximation ratios estimated to be beyond the hardness threshold 0.941. Our findings offer an interesting heuristics for quantum-inspired solvers as well as a promising route towards solving commercially-relevant problems on near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Field–potential finite-difference time-domain (FiPo FDTD) technique for computational electromagnetics

Modeling light–matter interactions at the nanoscale requires accurate handling of coupled quantum and electromagnetic systems. This coupling requires information about the electric scalar potential Φ and the magnetic vector potential A, which are not typically calculated in standard computational electromagnetics implementations. To that end, we have developed a field–potential finite-difference time-domain (FiPo FDTD) algorithm, which solves a set of first-order equations for Φ and A alongside equations for the electric and magnetic fields E and H. The FiPo Basic code is essentially conventional FDTD, but with an added module that calculates the potentials. The FiPo Hybrid code self-consistently calculates both fields and potentials and is particularly suitable for coupling with quantum electronic transport solvers because it can be sourced by the potentials themselves. To terminate the domain and mimic infinite space, we have derived and implemented a convolutional perfectly matched layer (CPML) absorbing boundary condition for FiPo FDTD whose performance is on par with state-of-the-art CPMLs for standard FDTD. We present FiPo simulation results on several example systems.

Avazpour, L. [University of Wisconsin-Madison, WI ↗
DOE OSTI2024

Implementation of High Temperature and Pressure fluid property interpolation tables

This document describes the use of module property_interpolate by John Doherty (Doherty,2006). The document “Fast Lookup of CO 2 Properties” describes the numerical details associated with lookup table. Rajeh Pawar modified property_interpolate for easier implementation in the FEHM code. George Zyvoloski modified the package to produce tables for water and air at very high temperatures and pressures. He also modified the auxiliary codes(drivers) to use newer datasets from the National Institute of Standards and Technology. We note here that within the files associated with FEHM there three property_interpolate modules. They are interpolate_2a.f90 (water), interpolate_2b.f90 (air) , and interpolate_2c.f90(CO 2 ). The interpolate_2c module is different than the earlier module produced by Rajeh Pawar in that it includes high temperature and pressure data. While FEHM has a number of fluid physics modules, this document will describe only the software and algorithms associated with water, water vapor, and heat (WH).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2004

Application of Simulated Annealing and Related Algorithms to TWTA Design

Simulated Annealing (SA) is a stochastic optimization algorithm used to search for global minima in complex design surfaces where exhaustive searches are not computationally feasible. The algorithm is derived by simulating the annealing process, whereby a solid is heated to a liquid state and then cooled slowly to reach thermodynamic equilibrium at each temperature. The idea is that atoms in the solid continually bond and re-bond at various quantum energy levels, and with sufficient cooling time they will rearrange at the minimum energy state to form a perfect crystal. The distribution of energy levels is given by the Boltzmann distribution: as temperature drops, the probability of the presence of high-energy bonds decreases. In searching for an optimal design, local minima and discontinuities are often present in a design surface. SA presents a distinct advantage over other optimization algorithms in its ability to escape from these local minima. Just as high-energy atomic configurations are visited in the actual annealing process in order to eventually reach the minimum energy state, in SA highly non-optimal configurations are visited in order to find otherwise inaccessible global minima. The SA algorithm produces a Markov chain of points in the design space at each temperature, with a monotonically decreasing temperature. A random point is started upon, and the objective function is evaluated at that point. A stochastic perturbation is then made to the parameters of the point to arrive at a proposed new point in the design space, at which the objection function is evaluated as well. If the change in objective function values (Delta)E is negative, the proposed new point is accepted. If (Delta)E is positive, the proposed new point is accepted according to the Metropolis criterion: rho((Delta)f) = exp((-Delta)E/T), where T is the temperature for the current Markov chain. The process then repeats for the remainder of the Markov chain, after which the temperature is decremented and the process repeats. Eventually (and hopefully), a near-globally optimal solution is attained as T approaches zero. Several exciting variants of SA have recently emerged, including Discrete-State Simulated Annealing (DSSA) and Simulated Tempering (ST). The DSSA algorithm takes the thermodynamic analogy one step further by categorizing objective function evaluations into discrete states. In doing so, many of the case-specific problems associated with fine-tuning the SA algorithm can be avoided; for example, theoretical approximations for the initial and final temperature can be derived independently of the case. In this manner, DSSA provides a scheme that is more robust with respect to widely differing design surfaces. ST differs from SA in that the temperature T becomes an additional random variable in the optimization. The system is also kept in equilibrium as the temperature changes, as opposed to the system being driven out of equilibrium as temperature changes in SA. ST is designed to overcome obstacles in design surfaces where numerous local minima are separated by high barriers. These algorithms are incorporated into the optimal design of the traveling-wave tube amplifier (TWTA). The area under scrutiny is the collector, in which it would be ideal to use negative potential to decelerate the spent electron beam to zero kinetic energy just as it reaches the collector surface. In reality this is not plausible due to a number of physical limitations, including repulsion and differing levels of kinetic energy among individual electrons. Instead, the collector is designed with multiple stages depressed below ground potential. The design of this multiple-stage collector is the optimization problem of interest. One remaining problem in SA and DSSA is the difficulty in determining when equilibrium has been reached so that the current Markov chain can be terminated. It has been suggested in recent literature that simulating the thermodynamic properties opecific heat, entropy, and internal energy from the Boltzmann distribution can provide good indicators of having reached equilibrium at a certain temperature. These properties are tested for their efficacy and implemented in SA and DSSA code with respect to TWTA collector optimization.

Radke, Eric M.↗
DOE OSTI2024

VAN-DAMME: GPU-accelerated and symmetry-assisted quantum optimal control of multi-qubit systems

We present an open-source software package, VAN-DAMME (Versatile Approaches to Numerically Design, Accelerate, and Manipulate Magnetic Excitations), for massively-parallelized quantum optimal control (QOC) calculations of multi-qubit systems. To enable large QOC calculations, the VAN-DAMME software package utilizes symmetry-based techniques with custom GPU-enhanced algorithms. This combined approach allows for the simultaneous computation of hundreds of matrix exponential propagators that efficiently leverage the intra-GPU parallelism found in high-performance GPUs. In addition, to maximize the computational efficiency of the VAN-DAMME code, we carried out several extensive tests on data layout, computational complexity, memory requirements, and performance. These extensive analyses allowed us to develop computationally efficient approaches for evaluating complex-valued matrix exponential propagators based on Padé approximants. To assess the computational performance of our GPU-accelerated VAN-DAMME code, we carried out QOC calculations of systems containing 10 - 15 qubits, which showed that our GPU implementation is 18.4× faster than the corresponding CPU implementation. Our GPU-accelerated enhancements allow efficient calculations of multi-qubit systems, which can be used for the efficient implementation of QOC applications across multiple domains.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Direct solar-pumped iodine laser amplifier

In order to evaluate the feasibility of the solar pumped dye laser, the parametric study of a dye laser amplifier pumped by a solar simulator and flashlamp was carried out, and the amplifier gains were measured at various pump beam irradiances on the dye cell. Rhodamine 6G was considered as a candidate for the solar pumped laser because of its good utilization of the solar spectrum and high quantum efficiency. The measurement shows that a solar concentration of 20,000 is required to reach the threshold of the dye. The work to construct a kinetic model algorithm which predicts the output parameter of laser was progressed. The kinetic model was improved such that there is good agreement between the theoretical model and experimental data for the systems defined previously as flashlamp pumped laser oscillator, and the long path length solar pumped laser.

Han, Kwang S.↗
DOE OSTI2026

Exact and Fixed-Point Grover Search with Qudits

Grover's algorithm provides a quadratic speedup for searching unstructured databases and is traditionally implemented with qubits in Hilbert spaces whose dimensions are powers of two. With the advent of quantum platforms utilizing qudits---quantum systems with more than two levels---there is a need to generalize Grover search to these architectures, including heterogeneous systems with qudits of varying dimensions. Here, we present a unified framework for qudit-based Grover search, detailing the construction of oracles and diffusion operators with and without ancilla qubits and generalizing deterministic and fixed-point search variants that ensure exact or bounded success probabilities. We analyze phase-matching techniques and provide explicit circuit decompositions suitable for diverse hardware platforms. We also compare the corresponding trajectories on the Bloch sphere to provide an intuitive visualization of how the different phase choices amplify the target state. These results facilitate flexible, hardware-oriented protocols for implementing Grover search on qudit processors, potentially reducing circuit depth and enhancing success probabilities, thereby offering a practical toolkit for quantum computation and sensing applications leveraging multilevel quantum systems.

Roy, Tanay [Fermilab] (ORCID:000000019442862X)↗
NASA NTRSDate not supplied

A Multilevel Approach For SolvingLarge-Scale QUBO Problems With Noisy Hybrid Quantum Approximate Optimization

Quantum approximate optimization is one ofthe promising candidates for useful quantum computation,particularly in the context of finding approximate solutionsto Quadratic Unconstrained Binary Optimization (QUBO)problems. However, the existing quantum processing units(QPUs) are of relatively small size, and canonical mappingsof QUBO via the Ising model require one qubit per vari-able, rendering direct large-scale optimization infeasible.In classical optimization, a general strategy for addressingmany large-scale problems is via multilevel/multigrid meth-ods, where the large target problem is iteratively coarsenedand the global solution is constructed from multiple small-scale optimization runs. In this work, we experimentallytest how existing QPUs perform when used as a sub-solverwithin such a multilevel strategy. To this aim, we com-bine and extend (via additional classical processing steps)the recently proposed Noise-Directed Adaptive Remapping(NDAR) and Quantum Relax&Round (QRR) algorithms.We first demonstrate the effectiveness of our heuristicextensions on Rigetti’s superconducting transmon deviceAnkaa-2. We find approximate solutions to10instances offully connected82-qubit Sherrington-Kirkpatrick graphswith random integer-valued coefficients obtaining normal-ized approximation ratios (ARs) in the range∼0.98−1.0,and the same class with real-valued coefficients (ARs∼0.94−1.0). Then, we implement the extended NDAR andQRR algorithms as subsolvers in the multilevel algorithmfor6large-scale graphs with at most∼27,000variables.In practice, the QPU (with classical post-processing steps)is used to find approximate solutions to dozens of at most82-qubit problems, which are iteratively used to constructthe global solution. We observe that quantum optimizationresults are competitive in terms of the quality of solutionswhen compared to classical heuristics used as subsolverswithin the multilevel approach.Reproducibility: source code and data are available at[TBA upon acceptance]

quantum computing↗
NASA NTRS1996

Finding New Math Identities by Computer

Recently a number of interesting new mathematical identities have been discovered by means of numerical searches on high performance computers, using some newly discovered algorithms. These include the following: pi = ((sup oo)(sub k=0))(Sigma) (1 / 16) (sup k) ((4 / 8k+1) - (2 / 8k+4) - (1 / 8k+5) - (1 / 8k+6)) and ((17 pi(exp 4)) / 360) = ((sup oo)(sub k=1))(Sigma) (1 + (1/2) + (1/3) + ... + (1/k))(exp 2) k(exp -2), zeta(3, 1, 3, 1, ..., 3, 1) = (2 pi(exp 4m) / (4m+2)! where m = number of (3,1) pairs. and where zeta(n1,n2,...,nr) = (sub k1 (is greater than) k2 (is greater than) ... (is greater than) kr)(Sigma) (1 / (k1 (sup n1) k2 (sup n2) ... kr (sup nr). The first identity is remarkable in that it permits one to compute the n-th binary or hexadecimal digit of pu directly, without computing any of the previous digits, and without using multiple precision arithmetic. Recently the ten billionth hexadecimal digit of pi was computed using this formula. The third identity has connections to quantum field theory. (The first and second of these been formally established; the third is affirmed by numerical evidence only.) The background and results of this work will be described, including an overview of the algorithms and computer techniques used in these studies.

Bailey, David H.↗
DOE OSTI2025

Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles

Iron carbide (Fe x C y ) nanoparticles (NPs) are promising candidates for replacing platinum group metals in industrial applications, such as high-temperature Fischer–Tropsch synthesis. However, due to their amorphous nature, characterization of the active sites has been challenging experimentally and computationally. Here, using a combined density functional theory (DFT), neural network interatomic potential-assisted global optimization, and ensemble learning study, we evaluate dynamic surface changes associated with syngas (H and CO) interactions. For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe 182 C 88 NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). Once generated, the Fe 182 C 88 NP active sites and particle morphology are thoroughly characterized before the effects of syngas adsorbate interactions are explored by using DFT and molecular dynamics simulations. Lastly, we explore correlations between geometric and electronic features of the active sites and the adsorption of H (H ads ), using a regularized random forest machine learning algorithm. In doing so, we identified the Fe–C coordination number and p orbital occupancy as the most important descriptors affecting H ads . Furthermore, using a combined ML and quantum chemistry approach, our work demonstrates a general and efficient procedure for generating and probing complex surface phenomena on binary nanoparticles.

Adsorption↗