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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multiscale Nuclear-Electronic Orbital Quantum Dynamics in Complex Environments

Many renewable energy conversion processes rely on the movement of protons as well as electrons through either electrocatalysis or photoexcitation. The simulation of such processes requires a quantum mechanical description of coupled nuclear-electronic dynamics in a solvent or heterogeneous chemical environment. The overall objective of this project is the development of theoretical and computational capabilities for simulating nuclear-electronic quantum dynamics in complex environments and the creation of high-performance, open-source software. This multiscale framework will enable simulations of the real-time dynamics of nonequilibrium excited state proton-coupled electron transfer, quantum decoherence, vibronic energy transfer, and ultrafast radiolysis, as well as their associated time-resolved multidimensional spectroscopies. An important outcome of this project will be a sustainable, reusable, and interoperable open-source software ecosystem. This software will be designed for emerging exascale and future national leadership computers. Another key outcome will be a multiscale quantum dynamics method and software enabling simulations of nonequilibrium nuclear-electronic quantum dynamics in complex environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Constant-depth circuits for dynamic simulations of materials on quantum computers

Abstract Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a specific subset of one-dimensional (1D) materials Hamiltonians, thereby enabling simulations out to arbitrarily long times. Furthermore, by removing the effective limit on the number of feasibly simulatable time-steps, the constant-depth circuits enable Trotter error to be made negligibly small by allowing simulations to be broken into arbitrarily many time-steps. For an N -spin system, the constant-depth circuit contains only $\mathcal {O}(N^{2})$ O ( N 2 ) CNOT gates. Such compact circuits enable us to successfully execute long-time dynamic simulation of ubiquitous models, such as the transverse field Ising and XY models, on current quantum hardware for systems of up to 5 qubits without the need for complex error mitigation techniques. Aside from enabling long-time dynamic simulations with minimal Trotter error for a specific subset of 1D Hamiltonians, our constant-depth circuits can advance materials simulations on quantum computers more broadly in a number of indirect ways.

Materials simulation↗
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↗
DOE OSTI2024

Ultrafast optical induction of magnetic order at a quantum critical point

Abstract Time-resolved ultrafast spectroscopy has emerged as a promising tool to dynamically induce and manipulate non-trivial electronic states of matter out-of-equilibrium. Here we theoretically investigate light pulse driven dynamics in a Kondo lattice system close to quantum criticality. Based on a time-dependent auxiliary fermion mean-field calculation we show that light can dehybridize the local Kondo screening and induce oscillating magnetic order out of a previously paramagnetic state. Depending on the laser pulse field amplitude and frequency the Kondo singlet can be completely deconfined, inducing a dynamic Lifshitz transition that changes the Fermi surface topology. These phenomena can be identified in harmonic generation and time-resolved angle-resolved photoemission spectroscopy spectra. Our results shed new light on non-equilibrium states in heavy fermion systems.

Fauseweh, Benedikt (ORCID:0000000248617101)↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Quandary

Quandary numerically simulates and optimizes the time-evolution of open quantum systems. The underlying dynamics are modelled by Lindblad's master equation, a linear ordinary differential equation (ODE) describing quantum systems interacting with the environment. Quandary solves this ODE numerically by applying a time-stepping integration scheme, and utilizes a gradient-based optimization approach to determine optimal control pulses that drive the quantum system to a desired target state. Two optimization objectives are considered: (a) Unitary gate optimization that finds controls to realize a unitary gate transformation, and (b) optimal reset that aims to drive the quantum system to the ground states. Gradient-based optimization schemes utilizing Petsc's Tao optimization package are applied to generate control pulses that minimize the respective measure. To evaluate the gradient of the objective function, the discrete adjoint method is used while leveraging techniques from Algorithmic Differentiation to produce exact and consistent gradients. To mitigate excessive execution run times, the software can be build together with the XBraid software library which provides a parallelization strategy to distribute the time-evolution of the underlying dynamics onto multiple processor.

Petersson, NilsA.↗
DOE OSTI2025

Quantum dynamics simulation of the advection-diffusion equation

The advection-diffusion equation is simulated via several quantum algorithms. Three formulations are considered: (1) Trotterization, (2) variational quantum time evolution (VarQTE), and (3) adaptive variational quantum dynamics simulation (AVQDS). These schemes were originally developed for the Hamiltonian simulation of many-body quantum systems. The finite-difference discretized operator of the transport equation is formulated as a Hamiltonian and solved without the need for ancillary qubits. Computations are conducted on a quantum simulator (IBM Qiskit Aer) and a superconducting quantum hardware (IBM Fez). The former emulates the latter without the noise. The actual hardware implementation experiences significant noise. The results of the quantum simulator are compared with data from direct numerical simulation (DNS) with infidelities of the order 10 −5 . In the quantum simulator, Trotterization is observed to have the lowest infidelity and is suitable for fault-tolerant computation. The AVQDS algorithm requires the lowest gate count and circuit depth. The VarQTE algorithm is the next best in terms of gate counts, but the number of its optimization variables is directly proportional to the number of qubits. Due to current hardware limitations, Trotterization cannot be implemented, as it has an overwhelmingly large number of operations. Meanwhile, AVQDS and VarQTE can be executed at the hardware level. These algorithms present a new paradigm for computational transport phenomena on quantum computers.

Alipanah, Hirad [Univ. of Pittsburgh, PA (United S↗
DOE OSTI2023

Information loss, mixing and emergent type III 1 factors

A manifestation of the black hole information loss problem is that the two-point function of probe operators in a large Anti-de Sitter black hole decays in time, whereas, on the boundary CFT, it is expected to be an almost periodic function of time. We point out that the decay of the two-point function (clustering in time) holds important clues to the nature of observable algebras, states, and dynamics in quantum gravity. We call operators that cluster in time “mixing” and explore the necessary and sufficient conditions for mixing. The information loss problem is a special case of the statement that in type I algebras, there exists no mixing operators. We prove that, in a thermofield double state (KMS state), if mixing operators form an algebra (close under multiplication), the resulting algebra must be a von Neumann type III 1 factor. In other words, the physically intuitive requirement that all nonconserved operators should exponentially mix is so strong that it fixes the observable algebra to be an exotic algebra called a type III1 factor. More generally, for an arbitrary out-of-equilibrium state of a general quantum system (von Neumann algebra), we show that if the set of operators that mix under modular flow forms an algebra, it is a type III1 von Neumann factor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Resource constrained design of artificial neural networks using comparator neural network

We present a systematic design method executed under resource constraints for automating the design of artificial neural networks using the back error propagation algorithm. Our system aims at finding the best possible configuration for solving the given application with proper tradeoff between the training time and the network complexity. The design of such a system is hampered by three related problems. First, there are infinitely many possible network configurations, each may take an exceedingly long time to train; hence, it is impossible to enumerate and train all of them to completion within fixed time, space, and resource constraints. Second, expert knowledge on predicting good network configurations is heuristic in nature and is application dependent, rendering it difficult to characterize fully in the design process. A learning procedure that refines this knowledge based on examples on training neural networks for various applications is, therefore, essential. Third, the objective of the network to be designed is ill-defined, as it is based on a subjective tradeoff between the training time and the network cost. A design process that proposes alternate configurations under different cost-performance tradeoff is important. We have developed a Design System which schedules the available time, divided into quanta, for testing alternative network configurations. Its goal is to select/generate and test alternative network configurations in each quantum, and find the best network when time is expended. Since time is limited, a dynamic schedule that determines the network configuration to be tested in each quantum is developed. The schedule is based on relative comparison of predicted training times of alternative network configurations using comparator network paradigm. The comparator network has been trained to compare training times for a large variety of traces of TSSE-versus-time collected during back-propagation learning of various applications.

Wah, Benjamin W.↗
DOE OSTI2022

Probing two-path electron quantum interference in strong-field ionization with time-correlation filtering

We report attosecond dynamics in strong-field tunnel ionization are encoded in intricate holographic patterns in the photoelectron momentum distributions. These patterns show the interference between two or more superposed quantum electron trajectories, which are defined by their ionization times and subsequent evolution in the laser field. We determine the ionization time separation between interfering pairs of electron orbits by performing a differential Fourier analysis on the measured momentum spectrum. We identify electron holograms formed by trajectory pairs whose ionization times are separated by less than a single quarter cycle, between a quarter cycle and half cycle, between a half cycle and three fourths of a cycle, and a full cycle apart. We compare our experimental results to the predictions of the Coulomb quantum orbit strong-field approximation (CQSFA) with significant success. We also time-filter the CQSFA trajectory calculations to demonstrate the validity of the technique on spectra with known time correlations. As a general analysis technique, the filter can be applied to all energy- and angularly resolved data sets to recover time correlations between interfering electron pathways, providing an important tool to analyze any strong-field ionization spectra. Moreover, it is independent of theory and can be applied directly to experiments, without the need of a direct comparison with orbit-based theoretical methods.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Long-time simulations for fixed input states on quantum hardware

Publicly accessible quantum computers open the exciting possibility of experimental dynamical quantum simulations. While rapidly improving, current devices have short coherence times, restricting the viable circuit depth. Despite these limitations, we demonstrate long-time, high fidelity simulations on current hardware. Specifically, we simulate an XY-model spin chain on Rigetti and IBM quantum computers, maintaining a fidelity over 0.9 for 150 times longer than is possible using the iterated Trotter method. Our simulations use an algorithm we call fixed state Variational Fast Forwarding (fsVFF). Recent work has shown an approximate diagonalization of a short time evolution unitary allows a fixed-depth simulation. fsVFF substantially reduces the required resources by only diagonalizing the energy subspace spanned by the initial state, rather than over the total Hilbert space. We further demonstrate the viability of fsVFF through large numerical simulations, and provide an analysis of the noise resilience and scaling of simulation errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Adaptive variational quantum minimally entangled typical thermal states for finite temperature simulations

Scalable quantum algorithms for the simulation of quantum many-body systems in thermal equilibrium are important for predicting properties of quantum matter at finite temperatures. Here we describe and benchmark a quantum computing version of the minimally entangled typical thermal states (METTS) algorithm for which we adopt an adaptive variational approach to perform the required quantum imaginary time evolution. The algorithm, which we name AVQMETTS, dynamically generates compact and problem-specific quantum circuits, which are suitable for noisy intermediate-scale quantum (NISQ) hardware. We benchmark AVQMETTS on statevector simulators and perform thermal energy calculations of integrable and nonintegrable quantum spin models in one and two dimensions and demonstrate an approximately linear system-size scaling of the circuit complexity. We further map out the finite-temperature phase transition line of the two-dimensional transverse field Ising model. Finally, we study the impact of noise on AVQMETTS calculations using a phenomenological noise model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Measurement-induced entanglement and teleportation on a noisy quantum processor

Measurement has a special role in quantum theory: by collapsing the wavefunction, it can enable phenomena such as teleportation and thereby alter the ‘arrow of time’ that constrains unitary evolution. When integrated in many-body dynamics, measurements can lead to emergent patterns of quantum information in space–time that go beyond the established paradigms for characterizing phases, either in or out of equilibrium. For present-day noisy intermediate-scale quantum (NISQ) processors, the experimental realization of such physics can be problematic because of hardware limitations and the stochastic nature of quantum measurement. Here we address these experimental challenges and study measurement-induced quantum information phases on up to 70 superconducting qubits. By leveraging the interchangeability of space and time, we use a duality mapping to avoid mid-circuit measurement and access different manifestations of the underlying phases, from entanglement scaling to measurement-induced teleportation. We obtain finite-sized signatures of a phase transition with a decoding protocol that correlates the experimental measurement with classical simulation data. The phases display remarkably different sensitivity to noise, and we use this disparity to turn an inherent hardware limitation into a useful diagnostic. Our work demonstrates an approach to realizing measurement-induced physics at scales that are at the limits of current NISQ processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Optimal Control for the Quantum Simulation of Nuclear Dynamics

We propose a method for enacting the unitary time propagation of two interacting neutrons at leading order of chiral effective-field theory by efficiently encoding the nuclear dynamics into a single multilevel quantum device. The emulated output of the quantum simulation shows that, by applying a single gate that draws on the underlying characteristics of the device, it is possible to observe multiple cycles of the nuclear dynamics before the onset of decoherence. Owing to the signal's longevity, we can then extract spectroscopic properties of the simulated nuclear system. This allows us to validate the encoding of the nuclear Hamiltonian and the robustness of the simulation in the presence of quantum-hardware noise by comparing the extracted spectroscopic information to exact calculations. This work paves the way for transformative calculations of the dynamical properties of nuclei on near-term quantum devices.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Steps toward quantum simulations of hadronization and energy loss in dense matter

A framework for simulating the real-time dynamics of composite particles in a simple model of dense matter that is amenable to quantum computers is developed. As a demonstration, we perform classical simulations of heavy-hadrons propagating through a dense medium in the Schwinger model. Measurements of the time-dependent energy and charge density are used to identify mechanisms responsible for energy loss and hadron production (hadronization). A study of entanglement dynamics highlights the importance of quantum coherence between the particles that make up the dense medium. Throughout this work, care is taken to isolate, and remove, phenomena that arise solely from a finite lattice spacing. It is found that signatures of entanglement are more sensitive to lattice artifacts than other observables. Toward quantum simulations, we present an efficient method and the corresponding quantum circuits for preparing ground states in the presence of heavy mesons. Finally, these circuits are used to estimate the resources required to simulate in-medium energy loss and hadronization in the Schwinger model using quantum computers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Simulating noise on a quantum processor: interactions between a qubit and resonant two-level system bath

Material defects fundamentally limit the coherence times of superconducting qubits, and manufacturing completely defect-free devices is not yet possible. Therefore, understanding the interactions between defects and a qubit in a real quantum processor design is essential. We build a model that incorporates the standard tunneling model, the electric field distributions in the qubit, and open quantum system dynamics, and draws from the current understanding of two-level system (TLS) theory. Specifically, we start with one million TLSs distributed on the surface of a qubit and pick the 200 systems that are most strongly coupled to the qubit. We then perform a full Lindbladian simulation that explicitly includes the coherent coupling between the qubit and the TLS bath to model the time dependent density matrix of resonant TLS defects and the qubit. We find that the 200 most strongly coupled TLSs can accurately describe the qubit energy relaxation time. This work confirms that resonant TLSs located in areas where the electric field is strong can significantly affect the qubit relaxation time, even if they are located far from the Josephson junction (JJ). Similarly, a strongly-coupled resonant TLS located in the JJ does not guarantee a reduced qubit relaxation time if a more strongly coupled TLS is far from the JJ. In addition to the coupling strengths between TLSs and the qubit, the model predicts that the geometry of the device and the TLS relaxation time play a significant role in qubit dynamics. Our work can provide guidance for future quantum processor designs with improved qubit coherence times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Toward simulating quantum field theories with controlled phonon-ion dynamics: A hybrid analog-digital approach

Quantum field theories are the cornerstones of modern physics, providing relativistic and quantum mechanical descriptions of physical systems at the most fundamental level. Simulating real-time dynamics within these theories remains elusive in classical computing. This provides a unique opportunity for quantum simulators, which hold the promise of revolutionizing our simulation capabilities. Trapped-ion systems are successful quantum-simulator platforms for quantum many-body physics and can operate in digital, or gate-based, and analog modes. Inspired by the progress in proposing and realizing quantum simulations of a number of relativistic quantum field theories using trapped-ion systems, and by the hybrid analog-digital proposals for simulating interacting boson-fermion models, we propose hybrid analog-digital quantum simulations of selected quantum field theories, taking recent developments to the next level. On one hand, the semi-digital nature of this proposal offers more flexibility in engineering generic model interactions compared with a fully-analog approach. On the other hand, encoding the bosonic fields onto the phonon degrees of freedom of the trapped-ion system allows a more efficient usage of simulator resources, and a more natural implementation of intrinsic quantum operations in such platforms. This opens up new ways for simulating complex dynamics of e.g., Abelian and non-Abelian gauge theories, by combining the benefits of digital and analog schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗