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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

How to Partition a Quantum Observable

We present a partition of quantum observables in an open quantum system that is inherited from the division of the underlying Hilbert space or configuration space. It is shown that this partition leads to the definition of an inhomogeneous continuity equation for generic, non-local observables. This formalism is employed to describe the local evolution of the von Neumann entropy of a system of independent quantum particles out of equilibrium. Crucially, we find that all local fluctuations in the entropy are governed by an entropy current operator, implying that the production of entanglement entropy is not measured by this partitioned entropy. For systems linearly perturbed from equilibrium, it is shown that this entropy current is equivalent to a heat current, provided that the system-reservoir coupling is partitioned symmetrically. Finally, we show that any other partition of the coupling leads directly to a divergence of the von Neumann entropy. Thus, we conclude that Hilbert-space partitioning is the only partition of the von Neumann entropy that is consistent with the laws of thermodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Current-based metrology with two-terminal mesoscopic conductors

The traditional approach to quantum parameter estimation focuses on the quantum state, deriving fundamental bounds on precision through the quantum Fisher information. In most experimental settings, however, performing arbitrary quantum measurements is highly unfeasible. In open quantum systems, an alternative approach to metrology involves the measurement of stochastic currents flowing from the system to its environment. However, the present understanding of current-based metrology is mostly limited to Markovian master equations. Considering a parameter estimation problem in a two-terminal mesoscopic conductor, we identify the key elements that determine estimation precision within the Landauer-Büttiker formalism. Crucially, this approach allows us to address arbitrary coupling and temperature regimes. Furthermore, we obtain analytical results for the precision in linear-response and zero-temperature regimes. For the specific parameter estimation task that we consider, we demonstrate that the boxcar transmission function is optimal for current-based metrology in all parameter regimes.

Landauer formula↗
DOE OSTI2026

Comparison between explicit and implicit discretization strategies for a dissipative thermal environment

We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent Hartree (ML-MCTDH)] and the implicit density matrix-based master equation method [via tree tensor network hierarchical equations of motion (TTN-HEOM)]. For dissipative baths characterized by exponentially decaying bath correlation functions, the implicit discretization approach of HEOM—rooted in bath correlation function decompositions—proves significantly more efficient than explicit discretization of the bath into discrete harmonic modes. Explicit methods, like ML-MCTDH, require extensive mode discretization to approximate continuum baths, leading to computational bottlenecks. Case studies for two-level systems and a Fenna–Matthews–Olson complex model highlight TTN-HEOM’s superiority in capturing dissipative dynamics with relaxations with a minimal number of auxiliary modes, while the explicit methods are as exact as the HEOM in pure dephasing regimes. This comparison is enabled by the TENSO package, which has both ML-MCTDH and TTN-HEOM implemented using the same computational structure and propagation strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Hardness of Observing Strong-to-Weak Symmetry Breaking

Spontaneous symmetry breaking (SSB) is the cornerstone of our understanding of quantum phases of matter. Recent works have generalized this concept to the domain of mixed states in open quantum systems, where symmetries can be realized in two distinct ways dubbed strong and weak. Novel intrinsically mixed phases of quantum matter can then be defined by the spontaneous breaking of strong symmetry down to weak symmetry. However, proposed order parameters for strong-to-weak SSB (based on mixed-state fidelities or purities) seem to require exponentially many copies of the state, raising the question: Is it possible to efficiently detect strong-to-weak SSB, in general? In this work, we answer this question negatively in the paradigmatic cases of ℤ2 and U(1) symmetries. We construct ensembles of pseudorandom mixed states that do not break the strong symmetry yet are computationally indistinguishable from states that do. This rules out the existence of efficient state-agnostic protocols to detect strong-to-weak SSB.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Fault tolerant filtering and fault detection for quantum systems driven by fields in single photon states

The purpose of this paper is to solve the fault tolerant filtering and fault detection problem for a class of open quantum systems driven by a continuous-mode bosonic input field in single photon states when the systems are subject to stochastic faults. Optimal estimates of both the system observables and the fault process are simultaneously calculated and characterized by a set of coupled recursive quantum stochastic differential equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Random paths and current fluctuations in nonequilibrium statistical mechanics

An overview is given of recent advances in nonequilibrium statistical mechanics about the statistics of random paths and current fluctuations. Although statistics is carried out in space for equilibrium statistical mechanics, statistics is considered in time or spacetime for nonequilibrium systems. In this approach, relationships have been established between nonequilibrium properties such as the transport coefficients, the thermodynamic entropy production, or the affinities, and quantities characterizing the microscopic Hamiltonian dynamics and the chaos or fluctuations it may generate. This overview presents results for classical systems in the escape-rate formalism, stochastic processes, and open quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Gamow shell model description of proton scattering on 18 Ne

Background: The structure of weakly bound/unbound nuclei close to particle drip lines is different from that around the valley of beta stability. A comprehensive description of these systems goes beyond the standard shell model (SM) and demands an open quantum system description of the nuclear many-body system. Purpose: For that purpose, we are using the Gamow shell model (GSM) in this study, which provides a fully microscopic description of bound and unbound nuclear states, nuclear decays, and reactions. Here, we formulate the GSM in coupled-channel (GSM-CC) representation to describe low-energy elastic and inelastic scattering of protons on $\mathrm{^{18}Ne}$. Method: The GSM-CC formalism is applied to a translationally invariant Hamiltonian with an effective finite-range two-body interaction. We discuss in detail the GSM-CC formalism in coordinate space and give the description of the novel equivalent potential method for solving the GSM-CC system of integrodifferential equations. This method is then applied for the description of ($p, p'$) reaction cross-sections. The reactions channels are built by GSM wave functions for the ground state $\mathrm{0^+}$ and the first excited $\mathrm{2^+}$ of $\mathrm{^{18}Ne}$ and a proton wave function expanded in different partial waves. The completeness of this basis is verified by comparing GSM and GSM-CC energies of low-energy resonant states in $\mathrm{^{19}Na}$. The differences between the two calculations provide a measure of the missing configurations in the GSM-CC calculation of low-energy states of $\mathrm{^{19}Na}$ due to the restriction on the number of excited states of $\mathrm{^{18}Ne}$. Results: We present the first application of the GSM-CC formalism for the calculation of excited states of $\mathrm{^{18}Ne}$ and $\mathrm{^{19}Na}$, the excitation function, and the elastic/inelastic differential cross-sections in the $\mathrm{^{18}Ne}$ ($p,p'$) reaction at different energies. This is the first unified description of the spectra and reaction cross-sections in the GSM formalism. The method is shown to be both feasible and accurate. The approximate equivalence of GSM and GSM-CC in describing spectra of $\mathrm{^{19}Na}$ has been demonstrated numerically. Conclusions: The GSM in the coupled-channel representation opens a possibility for the unified description of low-energy nuclear structure and reactions using the same Hamiltonian. While both GSM and GSM-CC can describe energies, widths, and wave functions of the many-body states, the GSM-CC can in addition yield reaction cross-sections. The combined application of GSM and GSM-CC to describe energies of resonant states allows to test the exactitude of calculated cross-sections for a given many-body Hamiltonian.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Some Mathematical Problems of Control of Quantum Systems

Currently, quantum technologies are actively developing; these technologies are based on quantum effects in individual quantum systems—atoms or molecules. The mathematical study of problems of control of quantum systems is of particular importance. In this paper, we consider certain problems associated with control of quantum systems: extrema of target functionals for population transfer problems and generation of unitary processes and incoherent control and generation of arbitrary density matrices for open quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Simulating large one-dimensional neutral-atom quantum systems

While abstract models of quantum computation assume a closed system of two-level states, practical quantum devices inevitably couple to the environment in some way, creating sources of noise. Understanding the tolerance to noise of specific quantum algorithms run on specific devices is important for determining the feasibility of quantum computing in the current noisy intermediate-scale quantum era. Of particular interest is understanding the noise sensitivity of these devices as more qubits are added to the system. Classical simulations are a useful tool to understand the effects of this noise, but direct classical simulations of open quantum systems are burdened by an exponentially growing cost in the number of qubits and a large local Hilbert space dimension. For onedimensional, shallow circuits, using tensor networks can replace this exponential cost with a linear one and simulate far wider systems than what would normally be available. In this paper, we describe a tensor network simulation of a neutral atom quantum system under the presence of noise, while introducing a purity-preserving truncation technique that compromises between the simplicity of the matrix product state and the positivity of the matrix product density operator. We apply this simulation to a near-optimized iteration of the quantum approximate optimization algorithm on a transverse field Ising model in order to investigate the influence of large system sizes on the performance of the algorithm. We find that while circuits with a large number of qubits fail more often under noise that depletes the qubit population, their outputs on a successful measurement are just as robust under Rydberg atom dissipation or qubit dephasing as smaller systems. However, such circuits might not perform as well under coherent multiqubit errors such as Rydberg atom crosstalk. We also find that the optimized parameters are especially robust to noise, suggesting that a noisier quantum system can be used to find the optimal parameters before switching to a cleaner system for measurements of observables.

Allen, James↗
DOE OSTI2022

Polariton enhanced free charge carrier generation in donor–acceptor cavity systems by a second-hybridization mechanism

Cavity quantum electrodynamics has been studied as a potential approach to modify free charge carrier generation in donor–acceptor heterojunctions because of the delocalization and controllable energy level properties of hybridized light–matter states known as polaritons. However, in many experimental systems, cavity coupling decreases charge separation. In this work, we theoretically study the quantum dynamics of a coherent and dissipative donor–acceptor cavity system, to investigate the dynamical mechanism and further discover the conditions under which polaritons may enhance free charge carrier generation. We use open quantum system methods based on single-pulse pumping to find that polaritons have the potential to connect excitonic states and charge separated states, further enhancing free charge generation on an ultrafast timescale of several hundred femtoseconds. The mechanism involves polaritons with optimal energy levels that allow the exciton to overcome the high Coulomb barrier induced by electron–hole attraction. Moreover, we propose that a second-hybridization between a polariton state and dark states with similar energy enables the formation of the hybrid charge separated states that are optically active. These two mechanisms lead to a maximum of 50% enhancement of free charge carrier generation on a short timescale. However, our simulation reveals that on the longer timescale of picoseconds, internal conversion and cavity loss dominate and suppress free charge carrier generation, reproducing the experimental results. Thus, our work shows that polaritons can affect the charge separation mechanism and promote free charge carrier generation efficiency, but predominantly on a short timescale after photoexcitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Correspondence between open bosonic systems and stochastic differential equations

Bosonic mean-field theories can approximate the dynamics of systems of $n$ bosons provided that $n \gg 1$. Here, we show that there can also be an exact correspondence at finite $n$ when the bosonic system is generalized to include interactions with the environment and the mean-field theory is replaced by a stochastic differential equation. When the $n \to \infty$ limit is taken, the stochastic terms in this differential equation vanish, and a mean-field theory is recovered. Besides providing insight into the differences between the behavior of finite quantum systems and their classical limits given by $n \to \infty$, the developed mathematics can provide a basis for quantum algorithms that solve some stochastic nonlinear differential equations. We discuss conditions on the efficiency of these quantum algorithms, with a focus on the possibility for the complexity to be polynomial in the log of the stochastic system size. A particular system with the form of a stochastic discrete nonlinear Schrödinger equation is analyzed in more detail.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Dynamical control in a prethermalized molecular ultracold plasma: Local dissipation drives global relaxation

Prethermalization occurs as an important phase in the dynamics of isolated many-body systems when coupled degrees of freedom relax in a subspace separated from a state of complete thermodynamic equilibrium by a gap in energy or other conserved quantity. Slow equilibration from a prethermal phase can localize the dynamics of natural and model systems despite high dimensionality and limited disorder. Here, we report the signature of an enduring prethermal regime of arrested relaxation in the molecular ultracold plasma that forms following the avalanche of a state-selected Rydberg gas of nitric oxide. For a wide range of initial conditions, this system enters a critical phase in which a density of NO + and electrons balances a population of Rydberg molecules. Electron collisions mix orbital angular momentum, scattering Rydberg electrons to states of very high ℓ . The rapid predissociation of molecules in states of low- ℓ purifies this high- ℓ ensemble. The angular momentum barrier that separates NO + ions and electrons creates an extraordinary gap between the plasma states of n ≈ ℓ , with measured n > 200 and penetrating states of ℓ = 0 , 1 , and 2. Evolution to a statistically equilibrated state of N and O atoms cannot occur without Rydberg electron penetration, and this gap blocks relaxation for a millisecond or more. A weak radiofrequency (RF) field drives ℓ -mixing electron collisions that erase this gap, causing wholesale dissipation. Remarkably, a local quantum-state transition promoting an exceedingly small fraction of the molecules in the prethermalized ensemble to a predissociative state also acts with a global effect, driving the entire system to a dissipative equilibrium. Using the Lindblad master equation, we illustrate qualitatively similar dynamics for a toy model of an open quantum system that consists of a localized set of spins on which dissipation acts at a single site as a gateway to equilibrium. Published by the American Physical Society 2025

Wang, Ruoxi↗
DOE OSTI2026

Violation of detailed balance in non-equilibrium magnons observed by inelastic neutron scattering

Traditional inelastic neutron scattering (INS) characterizes excitations—such as phonons and magnons—in condensed matter systems at thermodynamic equilibrium. However, the most intriguing and puzzling many-body effects in open quantum systems often emerge from dissipative dynamics that are inherently out of equilibrium. Here, we use a combination of laser pumping and INS to experimentally observe long-lived nonequilibrium magnons in a two-dimensional (2D) square-lattice Heisenberg antiferromagnet. These nonequilibrium magnons manifest themselves as a violation of detailed balance in the dynamic structure factor and reach steady states under periodic driving, analogous to nonequilibrium steady states in driven dissipative systems. Furthermore, we show that the violation of detailed balance reflects the quantum-mechanical nature of the underlying dynamical system, where out-of-time-ordered correlations of creation and annihilation operators do not satisfy commutation relations. The in operando INS technique developed here provides a new approach to studying nonequilibrium magnons in prototypical 2D quantum magnets and can be extended to other systems, including one-dimensional spin chains and topological many-body spin systems, where nonequilibrium effects are widespread and rich in discovery potential.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2018

Local quantum uncertainty guarantees the measurement precision for two coupled two-level systems in non-Markovian environment

Quantum Fisher information (QFI) is an important feature for the precision of quantum parameter estimation based on the quantum Cramér–Rao inequality. When the quantum state satisfies the von Neumann–Landau equation, the local quantum uncertainty (LQU), as a kind of quantum correlation, present in a bipartite mixed state guarantees a lower bound on QFI in the optimal phase estimation protocol (Girolami et al., 2013). However, in the open quantum systems, there is not an explicit relation between LQU and QFI generally. In this paper, we study the relation between LQU and QFI in open systems which is composed of two interacting two-level systems coupled to independent non-Markovian environments with the entangled initial state embedded by a phase parameter θ. The analytical calculations show that the QFI does not depend on the phase parameter θ, and its decay can be restrained through enhancing the coupling strength or non-Markovianity. Meanwhile, the LQU is related to the phase parameter θ and shows plentiful phenomena. In particular, we find that the LQU can well bound the QFI when the coupling between the two systems is switched off or the initial state is Bell state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

TEAM project review, year 1

This note summarizes our research activities within the TEAM project between October 2019 and November 2020, funded by the ASCR Advanced Research in Quantum Computing program. Three research efforts have begun during the review period. The first effort, resulting in the JuQBox software, implemented a novel algorithm for optimal control in closed quantum systems based on symplectic time integration and exact calculations of the gradient of the discretized objective function. In our second effort, resulting in a code called Quandary, we consider the optimal control problem for open quantum systems. Here the evolution of the quantum system is modeled by the Lindblad master equation. In this code, we are considering both the realization of quantum gates as well as the optimal reset problem in which a general mixed quantum state is driven towards its ground state. In our third research effort we have begun the development of computational software for what we call Lindblad learning, i.e. the process of characterizing the equations governing our quantum computing hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Nonequilibrium dynamics of two-level systems directly after cryogenic alternating bias

Two-level systems (TLSs) are a dominant decoherence mechanism in superconducting qubits, microwave kinetic inductance detectors, and quantum dots. TLSs are tunneling states commonly found in amorphous materials and interfaces, which interact electromechanically, leading to energy loss. Fluctuations in the frequency of the TLSs are a significant problem for qubit operation and force recalibration every few hours. In this study, we probe the effect of alternating bias at cryogenic temperatures on TLSs in a purpose-built LC oscillator. When an in situ alternating bias is applied, the steady-state spectra of the TLSs disappear. Spectroscopy reveals transient behavior, in which the TLS frequency fluctuates on the order of minutes. Thermal cycling above 10 K reverses these effects, restoring the TLS spectrum to its original state. Importantly, the intrinsic loss tangent of the LC oscillator remains unchanged before and after the application of the alternating bias. We propose that the disappearance of the steady-state spectrum is caused by nonequilibrium energy buildup from strain in the oxide film introduced by the pulsed voltage-bias sequence. Understanding this nonequilibrium energy could shed light on TLS fluctuations and reduce the calibration requirements for qubits.

general physics↗