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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Entanglement wedge cross section inequalities from replicated geometries

We generalize the constructions for the multipartite reflected entropy in order to construct spacetimes capable of representing multipartite entanglement wedge cross sections of differing party number as Ryu-Takayanagi surfaces on a single replicated geometry. We devise a general algorithm for such constructions for arbitrary party number and demonstrate how such methods can be used to derive novel inequalities constraining mulipartite entanglement wedge cross sections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Covariant phase space with boundaries

The covariant phase space method of Iyer, Lee, Wald, and Zoupas gives an elegant way to understand the Hamiltonian dynamics of Lagrangian field theories without breaking covariance. The original literature however does not systematically treat total derivatives and boundary terms, which has led to some confusion about how exactly to apply the formalism in the presence of boundaries. In particular the original construction of the canonical Hamiltonian relies on the assumed existence of a certain boundary quantity “B”, whose physical interpretation has not been clear. We here give an algorithmic procedure for applying the covariant phase space formalism to field theories with spatial boundaries, from which the term in the Hamiltonian involving B emerges naturally. Our procedure also produces an additional boundary term, which was not present in the original literature and which so far has only appeared implicitly in specific examples, and which is already nonvanishing even in general relativity with sufficiently permissive boundary conditions. The only requirement we impose is that at solutions of the equations of motion the action is stationary modulo future/past boundary terms under arbitrary variations obeying the spatial boundary conditions; from this the symplectic structure and the Hamiltonian for any diffeomorphism that preserves the theory are unambiguously constructed. We show in examples that the Hamiltonian so constructed agrees with previous results. We also show that the Poisson bracket on covariant phase space directly coincides with the Peierls bracket, without any need for non-covariant intermediate steps, and we discuss possible implications for the entropy of dynamical black hole horizons.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Role of water model on ion dissociation at ambient conditions

In this work, we study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In particular, we aim to understand why some models favor the stability of solvent-separated ion pairs vs contact ion pairs. We found that some observed differences can be explained by non-converged simulation parameters. However, we also unveil that for some models, small changes in the solution density can have significant effects on modifying the equilibrium balance between the two configurations. We conclude that the thermodynamic stability of contact and solvent-separated ion pairs is very sensitive to the dielectric properties of the underlying simulation model. In general, classical models are very robust in providing a similar estimation of the contact ion pair stability, while this is much more variable in density functional theory-based models. The barrier to transition from the solvent-separated to contact ion pair is fundamentally dependent on the balance between electrostatic potential energy and entropy. This reflects the importance of water intra- and inter-molecular polarizability in obtaining an accurate description of the screened ion–ion interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Correlating gravitational wave and gamma-ray signals from primordial black holes

Asteroid-mass primordial black holes (PBHs) can explain the observed dark matter abundance while being consistent with the current indirect detection constraints. These PBHs can produce gamma-ray signals from Hawking radiation that are within the sensitivity of future measurements by the AMEGO and e-ASTROGAM experiments. PBHs which give rise to such observable gamma-ray signals have a cosmic origin from large primordial curvature fluctuations. There must then be a companion, stochastic gravitational wave (GW) background produced by the same curvature fluctuations. We demonstrate that the resulting GW signals will be well within the sensitivity of future detectors such as LISA, DECIGO, BBO, and the Einstein Telescope. The multimessenger signal from the observed gamma-rays and GWs will allow a precise measurement of the primordial curvature perturbation that produces the PBH. Indeed, so we argue that the resulting correlation between the two types of observations can provide a smoking-gun signal of PBHs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Signals of primordial black holes at gravitational wave interferometers

Primordial black holes (PBHs) can form as a result of primordial scalar perturbations at small scales. This PBH formation scenario has associated gravitational wave (GW) signatures from second-order GWs induced by the primordial curvature perturbation, and from GWs produced during an early PBH dominated era. We investigate the ability of next generation GW experiments, including BBO, LISA, and CE, to probe this PBH formation scenario in a wide mass range. Measuring the stochastic GW background with GW observatories can constrain the allowed parameter space of PBHs for masses 10 9 – 10 27 g. We also discuss possible GW sources from an unconstrained region where light PBHs (< 10 9 g) temporarily dominate the energy density of the universe before evaporating. Here we show how PBH formation impacts the reach of GW observatories to the primordial power spectrum and provide constraints implied by existing PBH bounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Transverse orbital angular momentum and polarization entangled spatiotemporal structured light

Intra-system entanglement occurs between non-separable modes within the same system. For optical systems, the various degrees of freedom of light represent different modes, and the potential use of light to create higher dimensional classical entangle states offers a promising potential to drive new technological developments. In this work, we present experimental results demonstrating the orthogonality between transverse orbital angular momentum (t-OAM) of different spatiotemporal topological charges, a previously unverified property of t-OAM. Based on those results, we developed methods to create and characterize a novel family of t-OAM and polarization entangled spatiotemporal structured light. We further provide theoretical analysis to support our study of the entanglement between those modes. By demonstrating the feasibility of leveraging t-OAM as a new family of modes for classical entanglement, our work represents a new advancement towards higher dimensional classical entanglement strategies.

42 ENGINEERING↗
DOE OSTI2020

On “incorrectnes” of the rate equation for photon density of semiconductor lasers

The authors of works [1, 2] published in Quantum Electronics assert that the rate equation for photon density with a term taking into account the contribution of spontaneous emission to the laser mode is erroneous (i.e., the spontaneous term should be excluded from consideration) and criticise works [3, 4]. In the present work, we analyse previously published papers and show that the necessity of taking into account the contribution of spontaneous emission to the laser mode follows from the quantum-mechanical rate equation for semiconductor lasers. The results obtained in [1, 2] are analysed. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

QCD factorization and quantum mechanics

It is unusual to find quantum chromodynamics (QCD) factorization explained in the language of quantum information science. However, we will discuss how the issue of factorization and its breaking in high-energy QCD processes relates to phenomena like decoherence and entanglement. Further, we will elaborate with several examples and explain them in terms familiar from basic quantum mechanics and quantum information science.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

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

Parallel-in-time quantum simulation via Page and Wootters quantum time

In the past few decades, researchers have created a veritable zoo of quantum algorithms by drawing inspiration from classical computing, information theory, and even from physical phenomena. Here, we present quantum algorithms for parallel-in-time simulations that are inspired by the Page and Wootters formalism. In this framework, and thus in our algorithms, the classical time variable of quantum mechanics is promoted to the quantum realm by introducing a Hilbert space of “clock” qubits that are then entangled with the “system” qubits. We show that our algorithms can compute temporal properties over 𝑁 different times of many-body systems by only using log⁡(𝑁) clock qubits. As such, we achieve an exponential trade-off between time and spatial complexities. In addition, we rigorously prove that the entanglement created between the system qubits and the clock qubits has operational meaning, as it encodes valuable information about the system’s dynamics. We also provide a circuit depth estimation of all the protocols, showing a running time advantage in computation times over traditional sequential-in-time algorithms. In particular, for the case when the dynamics are determined by the Aubry-Andre model, we present a hybrid method for which our algorithms have a depth that only scales as 𝒪⁡(log⁡(𝑁)⁢𝑛). As a by-product, we can relate the previous schemes to the problem of equilibration of an isolated quantum system, thus indicating that our framework enables a new dimension for studying dynamical properties of many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Ergodic and nonergodic many-body dynamics in strongly nonlinear lattices

The study of nonlinear oscillator chains in classical many-body dynamics has a storied history going back to the seminal work of Fermi et al. [Los Alamos Scientific Laboratory Report No. LA-1940, 1955 (unpublished)]. Here, we introduce a family of such systems which consist of chains of N harmonically coupled particles with the nonlinearity introduced by confining the motion of each individual particle to a box or stadium with hard walls. The stadia are arranged on a one-dimensional lattice but they individually do not have to be one dimensional, thus permitting the introduction of chaos already at the lattice scale. For the most part we study the case where the motion is entirely one dimensional. We find that the system exhibits a mixed phase space for any finite value of N . Computations of Lyapunov spectra at randomly picked phase space locations and a direct comparison between Hamiltonian evolution and phase space averages indicate that the regular regions of phase space are not significant at large system sizes. While the continuum limit of our model is itself a singular limit of the integrable sinh Gordon theory, we do not see any evidence for the kind of nonergodicity famously seen in the work of Fermi et al. Finally, we examine the chain with particles confined to two-dimensional stadia where the individual stadium is already chaotic and find a much more chaotic phase space at small system sizes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

BMS symmetry via AdS/CFT

With a view to understanding extended-BMS symmetries in the framework of the AdS 4 /CFT 3 correspondence, asymptotically AdS geometries are constructed with null impulsive shockwaves involving a discontinuity in superrotation parameters. The holographic dual is proposed to be a two-dimensional Euclidean defect conformal field localized on a particular timeslice in a three-dimensional conformal field theory on de Sitter spacetime. The defect conformal field theory generates a natural action of the Virasoro algebra. The large radius of curvature limit ℓ → ∞ yields spacetimes with nontrivial extended-BMS charges corresponding to a single set of Virasoro charges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Koopman wavefunctions and Clebsch variables in Vlasov–Maxwell kinetic theory

Motivated by recent discussions on the possible role of quantum computation in plasma simulations, here, we present different approaches to Koopman's Hilbert-space formulation of classical mechanics in the context of Vlasov–Maxwell kinetic theory. The celebrated Koopman–von Neumann construction is provided with two different Hamiltonian structures: one is canonical and recovers the usual Clebsch representation of the Vlasov density, the other is non-canonical and appears to overcome certain issues emerging in the canonical formalism. Furthermore, the canonical structure is restored for a variant of the Koopman–von Neumann construction that carries a different phase dynamics. Going back to van Hove's prequantum theory, the corresponding Koopman–van Hove equation provides an alternative Clebsch representation which is then coupled to the electromagnetic fields. Finally, the role of gauge transformations in the new context is discussed in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Koopman–von Neumann approach to quantum simulation of nonlinear classical dynamics

Quantum computers can be used to simulate nonlinear non-Hamiltonian classical dynamics on phase space by using the generalized Koopman–von Neumann formulation of classical mechanics. The Koopman–von Neumann formulation implies that the conservation of the probability distribution function on phase space, as expressed by the Liouville equation, can be recast as an equivalent Schrödinger equation on Hilbert space with a Hermitian Hamiltonian operator and a unitary propagator. This Schrödinger equation is linear in the momenta because it derives from a constrained Hamiltonian system with twice the classical phase-space dimension. A quantum computer with finite resources can be used to simulate a finite-dimensional approximation of this unitary evolution operator. Quantum simulation of classical dynamics is exponentially more efficient than a deterministic Eulerian discretization of the Liouville equation if the Koopman–von Neumann Hamiltonian is sparse. Utilizing quantum walk techniques for state preparation and amplitude estimation for the calculation of observables leads to a quadratic improvement over classical probabilistic Monte Carlo algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Unified and optimal frame choice for generalized parton distributions

Reconstructing the internal three-dimensional quark and gluon structures of hadrons through generalized parton distributions (GPDs) from hard exclusive scattering processes is one of the most challenging tasks in nuclear and particle physics. In this paper, we introduce a new optimized reference frame that, for the first time, enables a unified view of all the reactions sensitive to GPDs and facilitates the interpretation of a variety of phase-space patterns that were previously hardly accessible and interpretable. Similarly to how the heliocentric description advanced our understanding of the solar system and gravitation, our new frame centers around a quasireal state, allows for a consistent separation of physical scales, and reveals a novel quantum interference mechanism. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Horizon radiation reaction forces

Using Effective Field Theory (EFT) methods, we compute the effects of horizon dissipation on the gravitational interactions of relativistic binary black hole systems. We assume that the dynamics is perturbative, i.e it admits an expansion in powers of Newton’s constant (post-Minkowskian, or PM, approximation). As applications, we compute corrections to the scattering angle in a black hole collision due to dissipative effects to leading PM order, as well as the post-Newtonian (PN) corrections to the equations of motion of binary black holes in non-relativistic orbits, which represents the leading order finite size effect in the equations of motion. The methods developed here are also applicable to the case of more general compact objects, eg. neutron stars, where the magnitude of the dissipative effects depends on non-gravitational physics (e.g, the equation of state for nuclear matter).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗