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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 OSTI2024

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Many physical phenomena in liquids and soft matter are multiscale by nature and can involve processes with quantum and classical degrees of freedom occurring over a vast range of length- and timescales. Examples range from structure formation processes of complex polymers or even polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energy transport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore, quantum information. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides multiscale frameworks built on a comprehensive set of methods for the development of classical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited state electronic structure methods based on density-functional and many-body Green’s function theories, coupled in mixed quantum-classical models and used in kinetic network models (VOTCA-XTP).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Solid Mechanics Code Verification: Contrasting Classical and Manufactured Reference Solutions

Verification results for Sierra/SM using inexact reference solutions have often exhibited unsatisfactory convergence behavior. With an understanding of the convergence behavior for these types of tests, one can avoid falsely attributing pathologies of the test with incorrectness of the code. Simple theoretical results highlight that for an inexact reference solution two conditions must be met to observe asymptotic convergence. These conditions, and the resulting types of convergence behaviors, are further illustrated with graphical examples depicting the exact, inexact reference, and sequence of numerical solutions as vectors (in a function space). A stress concentration problem is adopted to contrast convergence behaviors when using inexact (classical linear elastic) and exact (manufactured) reference solutions. Convergence is not initially attained with the classical solution. Convergence with the manufactured solution indicates the convergence failure with the classical reference did not result from code error and provides insight on how for this problem asymptotic convergence could be attained with the classical reference solution by modifying the computational models.

42 ENGINEERING↗
NASA NTRS1976

Adequacy of classical inverse bremsstrahlung theory for low-temperature plasmas

The authors examine those plasma heating conditions under which a theory more accurate than the classical inverse bremsstrahlung theory should be used to predict absorption coefficients when laser energy is injected into the plasma. A correlation plot for measured absorption coefficients at three laser wavelengths versus those calculated by quantum mechanical theory yields a correlation coefficient for the least-squares fit of 0.994. A plot of the ratio of the quantum-mechanically corrected electron ion inverse bremsstrahlung absorption coefficient to that calculated by classical methods versus plasma temperature shows that at around 20 eV and above the differences between classical and quantum predictions are negligible, but significant errors could arise from application of classical theories to lower-temperature plasmas. Some recent experiments in the literature are shown to be worthy of reinterpretation in this light.

Billman, K. W.↗
NASA NTRS2005

Bidirectional Classical Stochastic Processes with Measurements and Feedback

A measurement on a quantum system is said to cause the "collapse" of the quantum state vector or density matrix. An analogous collapse occurs with measurements on a classical stochastic process. This paper addresses the question of describing the response of a classical stochastic process when there is feedback from the output of a measurement to the input, and is intended to give a model for quantum-mechanical processes that occur along a space-like reaction coordinate. The classical system can be thought of in physical terms as two counterflowing probability streams, which stochastically exchange probability currents in a way that the net probability current, and hence the overall probability, suitably interpreted, is conserved. The proposed formalism extends the . mathematics of those stochastic processes describable with linear, single-step, unidirectional transition probabilities, known as Markov chains and stochastic matrices. It is shown that a certain rearrangement and combination of the input and output of two stochastic matrices of the same order yields another matrix of the same type. Each measurement causes the partial collapse of the probability current distribution in the midst of such a process, giving rise to calculable, but non-Markov, values for the ensuing modification of the system's output probability distribution. The paper concludes with an analysis of a classical probabilistic version of the so-called grandfather paradox.

Hahne, G. E.↗
NASA NTRS2007

The Role of Evolutionary Age and Metallicity in the Formation of Classical BE Circumstellar Disks II. Assessing the True Nature of Candidate Disk Systems

Photometric 2-color diagram (2-CD) surveys of young cluster populations have been used to identify populations of B-type stars exhibiting excess Ha emission. The prevalence of these excess emitters, assumed to be "Be stars". has led to the establishment of links between the onset of disk formation in classical Be stars and cluster age and/or metallicity. We have obtained imaging polarization observations of six SMC and six LMC clusters whose candidate Be populations had been previously identified via 2-CDs. The interstellar polarization (ISP) associated with these data has been identified to facilitate an examination of the circumstellar environments of these candidate Be stars via their intrinsic polarization signatures, hence determine the true nature of these objects. We determined that the ISP associated with the SMC cluster NGC 330 was characterized by a modified Serkowski law with a lambda(sub max) of approx. 4500Angstroms, indicating the presence of smaller than average dust grains. The morphology of the ISP associated with the LMC cluster NGC 2100 suggests that its interstellar environment is characterized by a complex magnetic field. Our intrinsic polarization results confirm the suggestion of Wisniewski et al. that a substantial number of bona-fide classical Be stars are present in clusters of age 5-8 Myr. Hence, our data contradict recent assertions that the Be phenomenon develops in the second half of a B star's main sequence lifetime, i.e. no earlier than 10 Myr. These data imply that a significant number of B-type stars must emerge onto the zero-age-main-sequence rotating at near-critical rotation rates, although we can not rule out the possibility that these data instead reveal the presence of a sub-group of the Be phenomenon characterized by sub-critically rotating objects. Comparing the polarimetric properties of our dataset to a similar survey of Galactic classical Be stars, we find that the prevalence of polarimetric Balmer jump signatures decreases with metallicity. We speculate that these results might indicate that either it is more difficult to form large disk systems in low metallicity environments, or that the average disk temperature is higher in these low metallicity environments. We have characterized the polarimetric signatures of all candidate Be stars in our data sample and find approx. 25% are unlikely to arise from true classical Be star-disk systems. This detection of such a substantial number "contaminants" suggests one should proceed with caution when attempting to determine the role of evolutionary age and/or metallicity in the Be phenomenon purely via 2-CD results.

Wisniewski, J. P.↗
NASA NTRS2011

Entanglement in Quantum-Classical Hybrid

It is noted that the phenomenon of entanglement is not a prerogative of quantum systems, but also occurs in other, non-classical systems such as quantum-classical hybrids, and covers the concept of entanglement as a special type of global constraint imposed upon a broad class of dynamical systems. Application of hybrid systems for physics of life, as well as for quantum-inspired computing, has been outlined. In representing the Schroedinger equation in the Madelung form, there is feedback from the Liouville equation to the Hamilton-Jacobi equation in the form of the quantum potential. Preserving the same topology, the innovators replaced the quantum potential with other types of feedback, and investigated the property of these hybrid systems. A function of probability density has been introduced. Non-locality associated with a global geometrical constraint that leads to an entanglement effect was demonstrated. Despite such a quantum like characteristic, the hybrid can be of classical scale and all the measurements can be performed classically. This new emergence of entanglement sheds light on the concept of non-locality in physics.

Zak, Michail↗
NASA NTRS2011

Quantum-Classical Hybrid for Information Processing

Based upon quantum-inspired entanglement in quantum-classical hybrids, a simple algorithm for instantaneous transmissions of non-intentional messages (chosen at random) to remote distances is proposed. The idea is to implement instantaneous transmission of conditional information on remote distances via a quantum-classical hybrid that preserves superposition of random solutions, while allowing one to measure its state variables using classical methods. Such a hybrid system reinforces the advantages, and minimizes the limitations, of both quantum and classical characteristics. Consider n observers, and assume that each of them gets a copy of the system and runs it separately. Although they run identical systems, the outcomes of even synchronized runs may be different because the solutions of these systems are random. However, the global constrain must be satisfied. Therefore, if the observer #1 (the sender) made a measurement of the acceleration v(sub 1) at t =T, then the receiver, by measuring the corresponding acceleration v(sub 1) at t =T, may get a wrong value because the accelerations are random, and only their ratios are deterministic. Obviously, the transmission of this knowledge is instantaneous as soon as the measurements have been performed. In addition to that, the distance between the observers is irrelevant because the x-coordinate does not enter the governing equations. However, the Shannon information transmitted is zero. None of the senders can control the outcomes of their measurements because they are random. The senders cannot transmit intentional messages. Nevertheless, based on the transmitted knowledge, they can coordinate their actions based on conditional information. If the observer #1 knows his own measurements, the measurements of the others can be fully determined. It is important to emphasize that the origin of entanglement of all the observers is the joint probability density that couples their actions. There is no centralized source, or a sender of the signal, because each receiver can become a sender as well. An observer receives a signal by performing certain measurements synchronized with the measurements of the others. This means that the signal is uniformly and simultaneously distributed over the observers in a decentralized way. The signals transmit no intentional information that would favor one agent over another. All the sequence of signals received by different observers are not only statistically equivalent, but are also point-by-point identical. It is important to assume that each agent knows that the other agent simultaneously receives the identical signals. The sequences of the signals are true random, so that no agent could predict the next step with the probability different from those described by the density. Under these quite general assumptions, the entangled observers-agents can perform non-trivial tasks that include transmission of conditional information from one agent to another, simple paradigm of cooperation, etc. The problem of behavior of intelligent agents correlated by identical random messages in a decentralized way has its own significance: it simulates evolutionary behavior of biological and social systems correlated only via simultaneous sensoring sequences of unexpected events.

Zak, Michail↗
DOE OSTI2022

Scalar QED as a toy model for higher-order effects in classical gravitational scattering

Quantum Electrodynamics (QED) serves as a useful toy model for classical observables in gravitational two-body systems with reduced complexity due to the linearity of QED. We investigate scattering observables in scalar QED at the sixth order in the charges (two-loop order) in a classical regime analogous to the post-Minkowskian expansion in General Relativity. We employ modern scattering amplitude tools and extract classical observables by both eikonal methods and the formalism of Kosower, Maybee, and O’Connell (KMOC). In addition, we provide a simplified approach to extracting the radial action beyond the conservative sector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

On the metric structure of time in classical and quantum mechanics

Highlights: •The discovery of a new role for time and its partner. •The discovery of a super-extension of time and its curvature. •The discovery that the curvature can be brought to zero in Classical Mechanics. -- Abstract: In this paper we show that, via an extension of time, some metric structures naturally appear in both classical and quantum mechanics when both are formulated via path integrals. We calculate the various Ricci scalar and curvatures associated to these metrics and prove that they can be chosen to be zero in classical mechanics while this is not possible in quantum mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Real classical shadows

Efficiently learning expectation values of a quantum state using classical shadow tomography has become a fundamental task in quantum information theory. In a classical shadows protocol, one measures a state in a chosen basis $\mathcal{W}$ after it has evolved under a unitary transformation randomly sampled from a chosen distribution $\mathcal{U}$. In this work we study the case where $\mathcal{U}$ corresponds to either local or global orthogonal Clifford gates, and $\mathcal{W}$ consists of real-valued vectors. Our results show that for various situations of interest, this ‘real’ classical shadow protocol improves the sample complexity over the standard scheme based on general Clifford unitaries. For example, when one is interested in estimating the expectation values of arbitrary real-valued observables, global orthogonal Cliffords typically decrease the required number of samples by a factor of two. More dramatically, for k-local observables composed only of real-valued Pauli operators, sampling local orthogonal Cliffords leads to a reduction by an exponential-in-k factor in the sample complexity over local unitary Cliffords. Finally, we show that by measuring in a basis containing complex-valued vectors, orthogonal shadows can, in the limit of large system size, exactly reproduce the original unitary shadows protocol.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Eavesdropping on the Decohering Environment: Quantum Darwinism, Amplification, and the Origin of Objective Classical Reality

“How much information about a system S can one extract from a fragment F of the environment E that decohered it?” is the central question of Quantum Darwinism. To date, most answers relied on the quantum mutual information of SF, or on the Holevo bound on the channel capacity of F to communicate the classical information encoded in S. Furthermore, these are reasonable upper bounds on what is really needed but much harder to calculate—the accessible information in the fragment F about S. We consider a model based on imperfect c-not gates where all the above can be computed, and discuss its implications for the emergence of objective classical reality. We find that all relevant quantities, such as the quantum mutual information as well as various bounds on the accessible information exhibit similar behavior. In the regime relevant for the emergence of objective classical reality this includes scaling independent of the quality of the imperfect c-not gates or the size of E, and even nearly independent of the initial state of S.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Strings, extended objects, and the classical double copy

We extend Shen’s recent formulation (arXiv:1806.07388) of the classical double copy, based on explicit color-kinematic duality, to the case of finite-size sources with non-zero spin. For the case of spinning Yang-Mills sources, the most general consistent double copy consists of gravitating objects which carry pairs of spin degrees of freedom. We find that the couplings of such objects to background fields match those of a classical (i.e. heavy) closed bosonic string, suggesting a string theory interpretation of sources related by color-kinematics duality. As a special case, we identify a limit, corresponding to unoriented strings, in which the 2-form Kalb-Ramond axion field decouples from the gravitational side of the double copy. Finally, we apply the classical double copy to extended objects, described by the addition of finite-size operators to the worldline effective theory. We find that consistency of the color-to-kinematics map requires that the Wilson coefficients of tidal operators obey certain relations, indicating that the extended gravitating objects generated by the double copy of Yang-Mills are not completely generic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Interaction of cosmological domain walls with large classical objects, like planets and satellites, and the flyby anomaly

Cosmological domain walls can be formed as a result of symmetry breaking at any epoch during the evolution of our universe. We study their interaction with a classical macroscopic object, like Earth or a satellite in Earth’s orbit. We set up an action that includes the interaction term between the massive classical object and the scalar field that the domain wall is made of. We use numerical calculations to solve the coupled equations of motion which describe the crossing between the domain wall and the classical object. Depending on the strength of the interaction, relative velocity and size, the object can be either stopped by the wall, or it can pass through it inducing deformations in the wall that cost energy. At the same time, the coupling to the scalar filed might change the object’s mass during the crossover. The fact that satellites in Earth’s orbit (or planets in Sun’s orbit) can change their mass and/or lose energy interacting with walls can be used as a new domain wall detection probe. For example, a typical velocity precision of a satellite is about 0.5 mm/s, which directly puts an upper limit on its mass change to ΔM/M ≲ 5 × 10 –17 . Alternatively, a known satellite flyby anomaly can easily be explained as an interaction with a closed domain wall. We also show that the presence of matter modifies the scalar filed potential and can locally create a bubble of the true vacuum, and thus trigger the decay of the false vacuum. For a critical bubble which is able to expand, such an interaction with the domain wall must be strong enough.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A three-step model of high harmonic generation using complex classical trajectories

Highlights: • Rigorous trajectory formulation of strong field physics and high harmonic generation. • The Coulomb ground state is represented by an ensemble of complex trajectories. • Trajectories transition seamlessly from the ground state to ionization or recollision. • The ionized wavepacket is reproduced well from the complex trajectories. • Classically allowed and forbidden processes are treated in a single framework. We present a new trajectory formulation of high harmonic generation that treats classically allowed and classically forbidden processes within a single dynamical framework. Complex trajectories orbit the nucleus, producing the stationary Coulomb ground state. When the field is turned on, these complex trajectories continue their motion in the field-dressed Coulomb potential and therefore tunnel ionization, unbound evolution and recollision are described within a single, seamless framework. The new formulation can bring mechanistic understanding to a broad range of strong field physics effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Overall equilibrium in the coupling of peridynamics and classical continuum mechanics

Coupling peridynamics based computational tools with those using classical continuum mechanics can be very beneficial, because it can provide a means to generate a computational method that combines the efficiency of classical continuum mechanics with the capability to simulate crack propagation, typical of peridynamics. This paper presents an overlooked issue in this type of coupled computational methods: the lack of overall equilibrium. This can be the case even if the coupling strategy satisfies the usual numerical tests involving rigid body motions as well as uniform and linear strain distributions. We focus our investigation on the lack of overall equilibrium in an approach to couple peridynamics and classical continuum mechanics recently proposed by the authors. In our examples, the magnitude of the out-of-balance forces is a fraction of a percent of the applied forces, but it cannot be assumed to be a numerical round-off error. We show analytically and numerically that the main reason for the existence of out-of-balance forces is a lack of balance between the local and nonlocal tractions at the coupling interface. This usually results from the presence of high-order derivatives of displacements in the coupling zone.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

Here, we explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM’s superconducting qubits and IonQ’s trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Applying the Euclidean-signature semi-classical method to the quantum Taub models with a cosmological constant and aligned electromagnetic field

We prove the existence of a countably infinite number of “excited” states for the Lorentzian-signature Taub–Wheeler–DeWitt (WDW) equation when a cosmological constant is present using the Euclidean-signature semi-classical method. We also find a “ground” state solution when both an aligned electromagnetic field and cosmological constant are present; as a result, conjecture that the Euclidean-signature semi classical method can be used to prove the existence of a countably “infinite” number of “excited” states when the two aforementioned matter sources are present. Afterward, we prove the existence of asymptotic solutions to the vacuum Taub–WDW equation using the “no boundary” and “wormhole” solutions of the Taub Euclidean-signature Hamilton–Jacobi equation and compare their mathematical properties. We then discuss the fascinating qualitative properties of the wave functions we have computed. By utilizing the Euclidean-signature semi-classical method in the above manner, we further show its ability to prove the existence of solutions to Lorentzian-signature equations without having to invoke a Wick rotation. This feature of not needing to apply a Wick rotation makes this method potentially very useful for tackling a variety of problems in bosonic relativistic field theory and quantum gravity

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamics

We investigate detailed balance for a quantum system interacting with thermal radiation within mixed quantum-classical theory. For a two-level system coupled to classical radiation fields, three semiclassical methods are benchmarked: (1) Ehrenfest dynamics overestimate the excited-state population at equilibrium due to the failure of capturing vacuum fluctuations. (2) The coupled Maxwell-Bloch equations, which supplement Ehrenfest dynamics by damping at the full golden rule rate, underestimate the excited state population due to double-counting of the self-interaction effect. (3) Ehrenfest+R dynamics recover detailed balance and the correct thermal equilibrium by enforcing the correct balance between the optical excitation and spontaneous emission of the quantum system. Furthermore, these results highlight the fact that, when properly designed, mixed quantum-classical electrodynamics can simulate thermal equilibrium in the field of nanoplasmonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗