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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Efficient Hamiltonian encoding algorithms for extracting quantum control mechanism as interfering pathway amplitudes in the Dyson series

Hamiltonian encoding is a methodology for revealing the mechanism behind the dynamics governing controlled quantum systems. In this paper, following Mitra and Rabitz \cite{abhra_1}, we define mechanism via pathways of eigenstates that describe the evolution of the system, where each pathway is associated with a complex-valued amplitude corresponding to a term in the Dyson series. The evolution of the system is determined by the constructive and destructive interference of these pathway amplitudes. Pathways with similar attributes can be grouped together into pathway classes. The amplitudes of pathway classes are computed by modulating the Hamiltonian matrix elements and decoding the subsequent evolution of the system rather than by direct computation of the individual terms in the Dyson series. The original implementation of Hamiltonian encoding was computationally intensive and became prohibitively expensive in large quantum systems. This paper presents two new encoding algorithms that calculate the amplitudes of pathway classes by using techniques from graph theory and algebraic topology to exploit patterns in the set of allowed transitions, greatly reducing the number of matrix elements that need to be modulated. These new algorithms provide an exponential decrease in both computation time and memory utilization with respect to the Hilbert space dimension of the system. To demonstrate the use of these techniques, they are applied to two illustrative state-to-state transition problems.

Abrams, Erez [Princeton University, Massachusetts ↗
DOE OSTI2025

Symplectic neural network and its application to charged particle dynamics in electromagnetic fields

Recently, machine learning models have shown many successes in various applications in science and technology. In this work, we focus on the charged particle dynamics, with the development of a class of symplectic neural networks, including a linear version, SympMat, and a nonlinear version, HénonNet. Both are designed to preserve the structure of Hamiltonian systems. We show that they can be used to model relevant Hamiltonian systems of interest in plasma physics and astrophysics, for linear and nonlinear charged particle dynamics, with the potential to bridge multi-scale simulations. These symplectic neural networks are adapted to the applications in plasma simulations and particle-wave interaction with parametric dependence and periodicity, where we have investigated their performance and accuracy. In particular, SympMat is shown to outperform the traditional Boris particle pusher down to the sub-gyroperiod scale in the case of charged particles in uniform magnetic fields. HénonNet successfully predicts the hot electron distribution, which is validated against theoretical results. These results highlight the potential of symplectic neural networks as a trajectory integrator for particle-in-cell simulations or a fast surrogate to replace conventional numerical schemes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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 OSTI2022

Cold-atom quantum simulator for string and hadron dynamics in non-Abelian lattice gauge theory

We propose an analog quantum simulator for simulating real-time dynamics of (1+1)-dimensional non-Abelian gauge theory well within the existing capacity of ultracold-atom experiments. The scheme calls for the realization of a two-state ultracold fermionic system in a one-dimensional bipartite lattice, and the observation of subsequent tunneling dynamics. Being based on the loop string hadron formalism of SU(2) lattice gauge theory, this simulation technique is completely SU(2) invariant and simulates accurate dynamics of physical phenomena such as string breaking and/or pair production. The scheme is scalable and particularly effective in simulating the theory in the weak-coupling regime, and also a bulk limit of the theory in the strong-coupling regime up to certain approximations. This paper also presents a numerical benchmark comparison of the exact spectrum and real-time dynamics of lattice gauge theory to that of the atomic Hamiltonian with an experimentally realizable range of parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Recovery of Damaged Information and the Out-of-Time-Ordered Correlators

The evolution with a complex Hamiltonian generally leads to information scrambling. A time-reversed dynamics unwinds this scrambling and thus leads to the original information recovery. In this work, we show that if the scrambled information is, in addition, partially damaged by a local measurement, then such a damage can still be treated by application of the time-reversed protocol. This information recovery is described by the long-time saturation value of a certain out-of-time-ordered correlator of local variables. We also propose a simple test that distinguishes between quantum and reversible classical chaotic information scrambling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Scaling adaptive quantum simulation algorithms via operator pool tiling

Adaptive variational quantum simulation algorithms use information from a quantum computer to dynamically create optimal trial wave functions for a given problem Hamiltonian. A key ingredient in these algorithms is a predefined operator pool from which trial wave functions are constructed. Finding suitable pools is critical for the efficiency of the algorithm as the problem size increases. Here, we present a technique called operator pool tiling that facilitates the construction of problem-tailored pools for arbitrarily large problem instances. By first performing an Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) calculation on a smaller instance of the problem using a large, but computationally inefficient, operator pool, we extract the most relevant operators and use them to design more efficient pools for larger instances. We demonstrate the method here on strongly correlated quantum spin models in one and two dimensions, finding that ADAPT automatically finds a highly effective ansatz for these systems. Given that many problems, such as those arising in condensed matter physics, have a naturally repeating lattice structure, we expect the pool tiling method to be a widely applicable technique apt for such systems. Published by the American Physical Society 2024

Van Dyke, John S. (ORCID:0000000167815480)↗
DOE OSTI2025

Emergent interaction-induced topology in Bose-Hubbard ladders

We investigate the quantum many-body dynamics of bosonic atoms hopping in a two-leg ladder with strong on-site contact interactions. We observe that when the atoms are prepared in a staggered pattern with pairs of atoms on every other rung, singlon defects, i.e., rungs with only one atom, can localize due to an emergent topological model, even though the underlying model in the absence of interactions admits only topologically trivial states. This emergent topological localization results from the formation of a zero-energy edge mode in an effective lattice formed by two adjacent chains with alternating strong and weak hoping links (Su-Schrieffer-Heeger chains) and opposite staggering which interface at the defect position. Our findings open the opportunity to dynamically generate nontrivial topological behaviors without the need for complex Hamiltonian engineering. Published by the American Physical Society 2025

Wellnitz, David (ORCID:0000000349788938)↗
DOE OSTI2021

IOTA Run 2 Beam Dynamics Studies in Nonlinear Integrable Systems

Nonlinear integrable optics is a promising design approach for suppressing fast collective instabilities. To study it experimentally, a new storage ring, the Integrable Optics Test Accelerator (IOTA), was built at Fermilab. IOTA has recently completed its second scientific run, incorporating many hardware and instrumentation improvements. This report presents the results of the two integrable optics experiments - the quasi-integrable Henon-Heiles octupole system and the fully integrable Danilov-Nagaitsev system. We demonstrate tune spread and dynamic aperture in agreement with tracking simulations, and a stable crossing of the integer resonance. Based on recovered single-particle phase space dynamics, we show improved invariant jitter consistent with intended effective Hamiltonian. We conclude by outlining future plans and efforts towards proton studies and larger designs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Optical-Gating of Spin-based Quantum States (Final Report)

This project developed a generalizable strategy for optical control of spin-based quantum states through the Photoisomerization-Induced Spin–Charge Excited State (PISCES) process, in which a photochromic spirooxazine ligand bound to an electronically bistable metal complex enables reversible, room-temperature optical switching of spin states in both dilute matrices and the solid state. A multidisciplinary team integrated synthesis, spectroscopy, theory, and surface science to establish design principles for opto-spintronic quantum materials. Systematic structure–property studies across four spirooxazine series revealed that donor–π–acceptor interactions govern thermal isomerization, which proceeds via a rotational pathway. Pulsed EPR measurements demonstrated millisecond-scale coherence times in cobalt-dioxolene-spirooxazine complexes, establishing their promise as optically addressable molecular qubits; the approach was extended to Cu(II), Ni(II), and lanthanide complexes, including optical modulation of zero-field splittings and clock transitions. Two-dimensional IR spectroscopy resolved picosecond ground-state population exchange dynamics, while ab initio calculations elucidated photoisomerization mechanisms and parametrized Hamiltonians for spin relaxation and decoherence. Toward device integration, the team fabricated 2D polymer scaffolds for covalent qubit organization, developed tip-enhanced Raman imaging of molecular monolayers, and demonstrated optical gating of gate voltage in spirooxazine-graphene field-effect transistors. The project produced numerous publications, dissertations, and presentations, and trained over 30 researchers.

2D polymers↗
DOE OSTI2023

Quantum Gauge Networks: A New Kind of Tensor Network

Although tensor networks are powerful tools for simulating low-dimensional quantum physics, tensor network algorithms are very computationally costly in higher spatial dimensions. We introduce quantum gauge networks: a different kind of tensor network ansatz for which the computation cost of simulations does not explicitly increase for larger spatial dimensions. We take inspiration from the gauge picture of quantum dynamics, which consists of a local wavefunction for each patch of space, with neighboring patches related by unitary connections. A quantum gauge network (QGN) has a similar structure, except the Hilbert space dimensions of the local wavefunctions and connections are truncated. We describe how a QGN can be obtained from a generic wavefunction or matrix product state (MPS). All 2k-point correlation functions of any wavefunction for M many operators can be encoded exactly by a QGN with bond dimension O(M k ). In comparison, for just k = 1, an exponentially larger bond dimension of 2 M/6 is generically required for an MPS of qubits. We provide a simple QGN algorithm for approximate simulations of quantum dynamics in any spatial dimension. The approximate dynamics can achieve exact energy conservation for time-independent Hamiltonians, and spatial symmetries can also be maintained exactly. We benchmark the algorithm by simulating the quantum quench of fermionic Hamiltonians in up to three spatial dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

Alternative descriptions of wave and particle aspects of the harmonic oscillator

The dynamical properties of the wave and particle aspects of the harmonic oscillator can be studied with the help of the time-dependent Schroedinger equation (SE). Especially the time-dependence of maximum and width of Gaussian wave packet solutions allow to show the evolution and connections of those two complementary aspects. The investigation of the relations between the equations describing wave and particle aspects leads to an alternative description of the considered systems. This can be achieved by means of a Newtonian equation for a complex variable in connection with a conservation law for a nonclassical angular momentum-type quantity. With the help of this complex variable, it is also possible to develop a Hamiltonian formalism for the wave aspect contained in the SE, which allows to describe the dynamics of the position and momentum uncertainties. In this case the Hamiltonian function is equivalent to the difference between the mean value of the Hamiltonian operator and the classical Hamiltonian function.

Schuch, Dieter↗
DOE OSTI2020

SympNets: Intrinsic structure-preserving symplectic networks for identifying Hamiltonian systems

Here, we propose new symplectic networks (SympNets) for identifying Hamiltonian systems from data based on a composition of linear, activation and gradient modules. In particular, we define two classes of SympNets: the LA-SympNets composed of linear and activation modules, and the G-SympNets composed of gradient modules. Correspondingly, we prove two new universal approximation theorems that demonstrate that SympNets can approximate arbitrary symplectic maps based on appropriate activation functions. We then perform several experiments including the pendulum, double pendulum and three-body problems to investigate the expressivity and the generalization ability of SympNets. The simulation results show that even very small size SympNets can generalize well, and are able to handle both separable and non-separable Hamiltonian systems with data points resulting from short or long time steps. In all the test cases, SympNets outperform the baseline models, and are much faster in training and prediction. We also develop an extended version of SympNets to learn the dynamics from irregularly sampled data. This extended version of SympNets can be thought of as a universal model representing the solution to an arbitrary Hamiltonian system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Fock-Space Schrieffer–Wolff Transformation: Classically-Assisted Rank-Reduced Quantum Phase Estimation Algorithm

We present an extension of many-body downfolding methods to reduce the resources required in the quantum phase estimation (QPE) algorithm. In this paper, we focus on the Schrieffer–Wolff (SW) transformation of the electronic Hamiltonians for molecular systems that provides significant simplifications of quantum circuits for simulations of quantum dynamics. We demonstrate that by employing Fock-space variants of the SW transformation (or rank-reducing similarity transformations (RRST)) one can significantly increase the locality of the qubit-mapped similarity-transformed Hamiltonians. The practical utilization of the SW-RRST formalism is associated with a series of approximations discussed in the manuscript. In particular, amplitudes that define RRST can be evaluated using conventional computers and then encoded on quantum computers. The SW-RRST QPE quantum algorithms can also be viewed as an extension of the standard state-specific coupled-cluster downfolding methods to provide a robust alternative to the traditional QPE algorithms to identify the ground and excited states for systems with various numbers of electrons using the same Fock-space representations of the downfolded Hamiltonian. The RRST formalism serves as a design principle for developing new classes of approximate schemes that reduce the complexity of quantum circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Hamiltonian simulation in Zeno subspaces

Here, we investigate the quantum Zeno effect as a framework for designing and analyzing quantum algorithms for Hamiltonian simulation. We show that frequent projective measurements of an ancilla qubit register can be used to simulate quantum dynamics on a target qubit register with a circuit complexity similar to randomized approaches. The classical sampling overhead in the latter approaches is traded for ancilla qubit overhead in Zeno-based approaches. A second-order Zeno sequence is developed to improve scaling and implementations through unitary kicks are discussed. We derive rigorous error bounds that allow for identifying the associated circuit complexities for the first- and second-order Zeno sequences. We show that the circuits over the combined register can be identified as a subroutine commonly used in post-Trotter Hamiltonian simulation methods. We build on this observation to reveal connections between different Hamiltonian simulation algorithms.

Hamiltonian simulation↗
DOE OSTI2020

A Quantum Analog Coprocessor for Correlated Electron Systems Simulation

Analog quantum simulation is an approach for studying physical systems that might otherwise be computationally intractable to simulate on classical high-performance computing (HPC) systems. The key idea behind analog quantum simulation is the realization of a physical system with a low-energy effective Hamiltonian that is the same as the low-energy effective Hamiltonian of some target system to be studied. Purpose-built nanoelectronic devices are a natural candidate for implementing the analog quantum simulation of strongly correlated materials that are otherwise challenging to study using classical HPC systems. However, realizing devices that are sufficiently large to study the properties of a non-trivial material system (e.g., those described by a Fermi-Hubbard model) will eventually require the fabrication, control, and measurement of at least 0(10) quantum dots, or other engineered quantum impurities. As a step toward large-scale analog or digital quantum simulation platforms based on nanoelectronic devices, we propose a new approach to analog quantum simulation that makes use of the large Hilbert space dimension of the electronic baths that are used to adjust the occupancy of one or a few engineered quantum impurities. This approach to analog quantum simulation allows us to study a wide array of quantum impurity models. We can further augment the computational power of such an approach by combining it with a classical computer to facilitate dynamical mean-field theory (DMFT) calculations. DMFT replaces the solution of a lattice impurity problem with the solution of a family of localized impurity problems with bath couplings that are adjusted to satisfy a self-consistency condition between the two models. In DMFT, the computationally challenging task is the high-accuracy solution of an instance of a quantum impurity model that is determined self-consistently in coordination with a mean-field calculation. We propose using one or a few engineered quantum impurities with adjustable couplings to baths to realize an analog quantum coprocessor that effects the solution of such a model through measurements of a physical quantum impurity, operating in coordination with a classical computer to achieve a self-consistent solution to a DMFT calculation. We focus on implementation details relevant to a number of technologies for which Sandia has design, fabrication, and measurement expertise. The primary technical advances outlined in this report concern the development of a supporting modeling capability. As with all analog quantum simulation platforms, the successful design and operation of individual devices depends critically on one's ability to predict the effective low-energy Hamiltonian governing its dynamics Our project has made this possible and lays the foundation for future experimental implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Systematic input scheme for many-boson Hamiltonians with applications to the two-dimensional 𝜙 4 theory

We develop a novel, systematic input scheme for many-boson Hamiltonians in order to solve field theory problems within the light-front Hamiltonian formalism via quantum computing. We present our discussion of this input scheme based on the light-front Hamiltonian of the two-dimensional ϕ 4 theory. In our input scheme, we employ a set of quantum registers, where each register encodes the occupation of a distinct boson mode as binaries. We squeeze the boson operators of each mode and present the Hamiltonian in terms of unique combinations of the squeezed-boson operators. We design the circuit modules for these unique combinations. Based on these circuit modules, we block encode the many-boson Hamiltonian utilizing the idea of quantum walk. For demonstration purposes, we present the spectral calculations of the Hamiltonian utilizing the hybrid quantum-classical symmetry-adapted quantum Krylov subspace diagonalization algorithm based on our input scheme, where the quantum computations are performed with the IBM Qiskit quantum simulator. The results of the hybrid calculations agree with exact results. Here, we can incorporate the input scheme in this work with the input scheme for many-fermion Hamiltonians; they jointly offer new pathways to solving the structure and dynamics of more general field theory problems on future fault-tolerant quantum computers.

Ab initio calculations↗
DOE OSTI2025

Study of Quadrupole Fringe Fields in the Interaction Region of the Hadron Storage Ring of the Electron Ion Collider

Fringe fields in quadrupole magnets are usually neglected in studies of beam dynamics at accelerators. However, the extreme optical parameters present in the final focus of a collider such as the Electron–Ion Collider (EIC) may give rise to effects that should not be overlooked. The calculation of quadrupole fringe fields presented in this study follows the procedure outlined in Ref. [1], specialized to the case of a straight reference orbit (i.e., with no dipole field component). A right-handed Cartesian coordinate system is employed, with the $z$-axis aligned with the quadrupole axis and $x$ and $y$ denoting the horizontal and vertical transverse coordinates, respectively. The magnetic quadrupole field gradient, $G = \partial B_y / \partial x$, transitions from its peak value inside the quadrupole—where it is nearly independent of the longitudinal coordinate $z$—to zero at some distance beyond the magnet edge. Consequently, $G$ is treated as a function of $z$. The region over which this variation occurs is defined as the quadrupole fringe field region. The study begins with the development of a description of the magnetic field in the fringe region using a power-series expansion in the transverse coordinates $x$and $y$, consistent with the longitudinally varying gradient. A model for the $z$-dependence of the gradient is then proposed and adjusted to reproduce magnetic field data obtained from three-dimensional field calculations. To evaluate the impact of the fringe fields on beam dynamics, the corresponding vector potential is derived and incorporated into a Hamiltonian formulation of particle motion. The significance of the fringe fields is quantified by calculating the amplitude-dependent tune shift from the Hamiltonian. Using linear beam optics parameters of the Hadron Storage Ring (HSR) of the EIC, the tune shift due to the fringe fields of all quadrupole magnets in the IR-6 interaction region is evaluated. Finally, the resulting tune shifts are compared with those arising from other nonlinear field components present in the HSR.

43 PARTICLE ACCELERATORS↗