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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Emergent unitarity in de Sitter from matrix integrals

We study Jackiw-Teitelboim gravity with positive cosmological constant as a model for de Sitter quantum gravity. We focus on the quantum mechanics of the model at past and future infinity. There is a Hilbert space of asymptotic states and an infinite-time evolution operator between the far past and far future. This evolution is not unitary, although we find that it acts unitarily on a subspace up to non-perturbative corrections. These corrections come from processes which involve changes in the spatial topology, including the nucleation of baby universes. There is significant evidence that this 1+1 dimensional model is dual to a 0+0 dimensional matrix integral in the double-scaled limit. So the bulk quantum mechanics, including the Hilbert space and approximately unitary evolution, emerge from a classical integral. We find that this emergence is a robust consequence of the level repulsion of eigenvalues along with the double scaling limit, and so is rather universal in random matrix theory.

2D gravity↗
DOE OSTI2022

The 2022 magneto-optics roadmap

Abstract Magneto-optical (MO) effects, viz. magnetically induced changes in light intensity or polarization upon reflection from or transmission through a magnetic sample, were discovered over a century and a half ago. Initially they played a crucially relevant role in unveiling the fundamentals of electromagnetism and quantum mechanics. A more broad-based relevance and wide-spread use of MO methods, however, remained quite limited until the 1960s due to a lack of suitable, reliable and easy-to-operate light sources. The advent of Laser technology and the availability of other novel light sources led to an enormous expansion of MO measurement techniques and applications that continues to this day (see section 1). The here-assembled roadmap article is intended to provide a meaningful survey over many of the most relevant recent developments, advances, and emerging research directions in a rather condensed form, so that readers can easily access a significant overview about this very dynamic research field. While light source technology and other experimental developments were crucial in the establishment of today’s magneto-optics, progress also relies on an ever-increasing theoretical understanding of MO effects from a quantum mechanical perspective (see section 2), as well as using electromagnetic theory and modelling approaches (see section 3) to enable quantitatively reliable predictions for ever more complex materials, metamaterials, and device geometries. The latest advances in established MO methodologies and especially the utilization of the MO Kerr effect (MOKE) are presented in sections 4 (MOKE spectroscopy), 5 (higher order MOKE effects), 6 (MOKE microscopy), 8 (high sensitivity MOKE), 9 (generalized MO ellipsometry), and 20 (Cotton–Mouton effect in two-dimensional materials). In addition, MO effects are now being investigated and utilized in spectral ranges, to which they originally seemed completely foreign, as those of synchrotron radiation x-rays (see section 14 on three-dimensional magnetic characterization and section 16 on light beams carrying orbital angular momentum) and, very recently, the terahertz (THz) regime (see section 18 on THz MOKE and section 19 on THz ellipsometry for electron paramagnetic resonance detection). Magneto-optics also demonstrates its strength in a unique way when combined with femtosecond laser pulses (see section 10 on ultrafast MOKE and section 15 on magneto-optics using x-ray free electron lasers), facilitating the very active field of time-resolved MO spectroscopy that enables investigations of phenomena like spin relaxation of non-equilibrium photoexcited carriers, transient modifications of ferromagnetic order, and photo-induced dynamic phase transitions, to name a few. Recent progress in nanoscience and nanotechnology, which is intimately linked to the achieved impressive ability to reliably fabricate materials and functional structures at the nanoscale, now enables the exploitation of strongly enhanced MO effects induced by light–matter interaction at the nanoscale (see section 12 on magnetoplasmonics and section 13 on MO metasurfaces). MO effects are also at the very heart of powerful magnetic characterization techniques like Brillouin light scattering and time-resolved pump-probe measurements for the study of spin waves (see section 7), their interactions with acoustic waves (see section 11), and ultra-sensitive magnetic field sensing applications based on nitrogen-vacancy centres in diamond (see section 17). Despite our best attempt to represent the field of magneto-optics accurately and do justice to all its novel developments and its diversity, the research area is so extensive and active that there remains great latitude in deciding what to include in an article of this sort, which in turn means that some areas might not be adequately represented here. However, we feel that the 20 sections that form this 2022 magneto-optics roadmap article, each written by experts in the field and addressing a specific subject on only two pages, provide an accurate snapshot of where this research field stands today. Correspondingly, it should act as a valuable reference point and guideline for emerging research directions in modern magneto-optics, as well as illustrate the directions this research field might take in the foreseeable future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Correlations between conduction electrons in dense plasmas

Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive a formula for the electron-electron static structure factor which properly accounts for the contributions of both ionic structure and quantum-mechanical dynamic response in the electrons. The result can be viewed as a natural extension of the quantum Ornstein-Zernike theory of ionic and electronic correlations, and it is suitable for dense plasmas in which the ions are classical and the conduction electrons are quantum-mechanical. Here, the corresponding electron-electron pair distribution functions are compared with the results of path integral Monte Carlo simulations, showing good agreement whenever no strong electron resonance states are present. We construct approximate potentials of mean force which describe the effective screened interaction between electrons. Significant deviations from Debye-Hückel screening are present at temperatures and densities relevant to high-energy density experiments involving warm and hot dense plasmas. The presence of correlations between conduction electrons is likely to influence the electron-electron contribution to the electrical and thermal conductivity. It is expected that excitation processes involving the conduction electrons (e.g., free-free absorption) will also be affected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1982

Quantum chemical calculation of the equilibrium structures of small metal atom clusters

Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.

Kahn, L. R.↗
NASA NTRS1995

Nucleosynthesis in AGB stars: Observation of Mg-25 and Mg-26 in IRC+10216 and possible detection of Al-26

We report the detection in the circumstellar envelope IRC+10216 of millimeter lines of the rare isotopomers (25)MgNC and (26)MgNC, as well as of a line at 234433 MHz, which could be the J= 7-6 transition of (26)AlF (an alternate, although less likely identified would be the J= 9-8 transition of NaF). The derived Mg-24:Mg-25:Mg-26 isotopic abundance ratios (78 : 11+/- 1 : 11 +/-1) are consistent with the solar system values (79.0:10.0:11.0), following Anders & Grevesse 1989). According to new calculations of evolutionary models of 3 solar mass and 5 solar mass asymptotic giant branch (AGB) stars, these ratios and the previously measured N, O and Si isotopic ratios imply that the central star had an initial mass 3 solar mass (less than or equal to M(sub *, ini) less than 5 solar mass and has already experienced many 3rd dredge-up events. From this, it can be predicted that the Al-26/Al-27 isotopics ratio lies between 0.01 and 0.08; in fact, the value derived in the case that U234433 arises from (26)AlF is Al-26/Al-27 = 0.04. The identification of the (25)MgNC and (26)MgNC lines was made possible by ab-initio quantum mechanical calculations of the molecule geometrical structure. It was confirmed through millimeter-wave laboratory measurements. The quantum mechanical calculations are briefly described and the laboratory results presented in some detail. The rotation constants B, D, H and the spin-rotation constant gamma of (25)MgNC and (26)MgNC are determined from a fit of laboratory and astronomical data.

Guelin, M.↗
NASA NTRS1996

Two-Photon Ghost Image and Interference-Diffraction

One of the most surprising consequences of quantum mechanics is entanglement of two or more distance particles. The two-particle entangled state was mathematically formulated by Schrodinger. Based on this unusual quantum behavior, EPR defined their 'physical reality' and then asked the question: 'Can Quantum-Mechanical Description of Physical Reality Be Considered Complete?' One may not appreciate EPR's criterion of physical reality and insist that 'no elementary quantum phenomenon is a phenomenon until it is a recorded phenomenon'. Optical spontaneous parametric down conversion (SPDC) is the most effective mechanism to generate an EPR type entangled two-photon state. In SPDC, an optical beam, called the pump, is incident on a birefringent crystal. The pump is intense enough so that nonlinear effects lead to the conversion of pump photons into pairs of photons, historically called signal and idler. Technically, the SPDC is said to be type-1 or type-2, depending on whether the signal and idler beams have parallel or orthogonal polarization. The SPDC conversion efficiency is typically on the order of 10(exp -9) to 10(exp -11), depending on the SPDC nonlinear material. The signal and idler intensities are extremely low, only single photon detection devices can register them. The quantum entanglement nature of SPDC has been demonstrated in EPR-Bohm experiments and Bell's inequality measurements. The following two experiments were recently performed in our laboratory, which are more closely related to the original 1935 EPR gedankenezperiment. The first experiment is a two-photon optical imaging type experiment, which has been named 'ghost image' by the physics community. The signal and idler beams of SPDC are sent in different directions, so that the detection of the signal and idler photons can be performed by two distant photon counting detectors. An aperture object (mask) is placed in front of the signal photon detector and illuminated by the signal beam through a convex lens. Surprisingly, an image of this aperture is observed in the idler beam, by scanning the idler photon detector in the transverse plane of the idler beam, if we are sure that the idler photon detector 'catches' the 'twin brother' of the signal, which can be easily performed by a coincidence measurement. This effect is even more striking when we found that the object-lens-image relationship satisfies the Gaussian thin lens equation. The second experiment demonstrates two-photon 'ghost' interference-diffraction. The experimental set up is similar to the image experiment, except that rather than a lens and an aperture it is a Young's double-slit (or a single-slit) inserted into the path of the signal beam. We could not find any interference (or diffraction) pattern behind the slit. Surprisingly, an interference (or diffraction) pattern is observed when scanning the detector in the idler beam, if we are sure that the idler photon detector 'catches' the 'twin brother' of the signal.

Shih, Y. H.↗
DOE OSTI2022

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.

36 MATERIALS SCIENCE↗
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 NTRS1959

Interactions Between Oxygen and Nitrogen: O[Single Bond]N, O[Single Bond]N (sub 2), and O (sub 2)[Single Bond]N (sub 2)

Potential energy curves for 0-N interactions corresponding to the X (sup 2) II (sub t/2), X (sup 2) II (sub 3/2), A (sup 2) Eta (sup plus), B (sup 2) II, C (sup 2) II, D (sup 2) Eta (sup plus), E (sup 2) Eta (sup plus), and B prime (sup 2 delta) states of nitric oxide have been calculated from spectroscopic data by the Rydberg- Klein-Rees method. Curves for the (sup 4) II, (sup 2) Eta, (sup 4) Eta, (sup 6) Eta, and (sup 6) II states have been obtained from limited spectroscopic results and from relations derived from approximate quantum-mechanical calculations. Two semi-independent calculations have been made, and are in good agreement with each other. The quantum-mechanical relations also lead to approximate curves for the O[Single Bond]N, and O[Single Bond]N (sub 2) interactions over a limited range. The O (sub 2)[Single Bond]N (sub 2) interaction is consistent with one valid at larger separation distances which has been derived from high-temperature gas viscosity data.

Vanderslice, Joseph T.↗
DOE OSTI2021

Quantum mereology: Factorizing Hilbert space into subsystems with quasiclassical dynamics

We study the question of how to decompose Hilbert space into a preferred tensor-product factorization without any preexisting structure other than a Hamiltonian operator, in particular the case of a bipartite decomposition into “system” and “environment.” Such a decomposition can be defined by looking for subsystems that exhibit quasiclassical behavior. The correct decomposition is one in which pointer states of the system are relatively robust against environmental monitoring (their entanglement with the environment does not continually and dramatically increase) and remain localized around approximately classical trajectories. We present an in-principle algorithm for finding such a decomposition by minimizing a combination of entanglement growth and internal spreading of the system. Both of these properties are related to locality in different ways. Furthermore, this formalism is relevant to questions in the foundations of quantum mechanics and the emergence of spacetime from quantum entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Optimized Quantum Program Execution Ordering to Mitigate Errors in Simulations of Quantum Systems

Simulating the time evolution of a physical system at quantum mechanical levels of detail - known as Hamiltonian Simulation (HS) - is an important and interesting problem across physics and chemistry. For this task, algorithms that run on quantum computers are known to be exponentially faster than classical algorithms; in fact, this application motivated Feynman to propose the construction of quantum computers. Nonetheless, there are challenges in reaching this performance potential. Prior work has focused on compiling circuits (quantum programs) for HS with the goal of maximizing either accuracy or gate cancellation. Our work proposes a compilation strategy that simultaneously advances both goals. At a high level, we use classical optimizations such as graph coloring and travelling salesperson to order the execution of quantum programs. Specifically, we group together mutually commuting terms in the Hamiltonian (a matrix characterizing the quantum mechanical system) to improve the accuracy of the simulation. We then rearrange the terms within each group to maximize gate cancellation in the final quantum circuit. Furthermore, these optimizations work together to improve HS performance and result in an average 40% reduction in circuit depth. This work advances the frontier of HS which in turn can advance physical and chemical modeling in both basic and applied sciences.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Abstract Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation. This phenomenon lacks a firm theoretical explanation. Here, we employ an exact quantum dynamics approach to investigate a model of cavity-modified chemical reactions in the condensed phase. The model contains the coupling of the reaction coordinate to a generic solvent, cavity coupling to either the reaction coordinate or a non-reactive mode, and the coupling of the cavity to lossy modes. Thus, many of the most important features needed for realistic modeling of the cavity modification of chemical reactions are included. We find that when a molecule is coupled to an optical cavity it is essential to treat the problem quantum mechanically to obtain a quantitative account of alterations to reactivity. We find sizable and sharp changes in the rate constant that are associated with quantum mechanical state splittings and resonances. The features that emerge from our simulations are closer to those observed in experiments than are previous calculations, even for realistically small values of coupling and cavity loss. This work highlights the importance of a fully quantum treatment of vibrational polariton chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Transition operators in acoustic-wave diffraction theory. I - General theory. II - Short-wavelength behavior, dominant singularities of Zk0 and Zk0 exp -1

A formal theory of the scattering of time-harmonic acoustic scalar waves from impenetrable, immobile obstacles is established. The time-independent formal scattering theory of nonrelativistic quantum mechanics, in particular the theory of the complete Green's function and the transition (T) operator, provides the model. The quantum-mechanical approach is modified to allow the treatment of acoustic-wave scattering with imposed boundary conditions of impedance type on the surface (delta-Omega) of an impenetrable obstacle. With k0 as the free-space wavenumber of the signal, a simplified expression is obtained for the k0-dependent T operator for a general case of homogeneous impedance boundary conditions for the acoustic wave on delta-Omega. All the nonelementary operators entering the expression for the T operator are formally simple rational algebraic functions of a certain invertible linear radiation impedance operator which maps any sufficiently well-behaved complex-valued function on delta-Omega into another such function on delta-Omega. In the subsequent study, the short-wavelength and the long-wavelength behavior of the radiation impedance operator and its inverse (the 'radiation admittance' operator) as two-point kernels on a smooth delta-Omega are studied for pairs of points that are close together.

Hahne, G. E.↗
DOE OSTI2021

Unitary representation of the Poincaré group for classical relativistic dynamics

We give a unitary irreducible representation of the proper Poincaré group that leads to an operational version of the classical relativistic dynamics of a massive spinless particle. Unlike quantum mechanics, in this operational theory there is no uncertainty principle between position and momentum. It will be shown that the theory contains the Koopman–von Neumann formalism as a particular case, and an explicit connection with relativistic Hamiltonian mechanics will be given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2000

Quantum Corrections to the 'Atomistic' MOSFET Simulations

We have introduced in a simple and efficient manner quantum mechanical corrections in our 3D 'atomistic' MOSFET simulator using the density gradient formalism. We have studied in comparison with classical simulations the effect of the quantum mechanical corrections on the simulation of random dopant induced threshold voltage fluctuations, the effect of the single charge trapping on interface states and the effect of the oxide thickness fluctuations in decanano MOSFETs with ultrathin gate oxides. The introduction of quantum corrections enhances the threshold voltage fluctuations but does not affect significantly the amplitude of the random telegraph noise associated with single carrier trapping. The importance of the quantum corrections for proper simulation of oxide thickness fluctuation effects has also been demonstrated.

Asenov, Asen↗
DOE OSTI2015

Crossover from quantum to classical transport

Understanding the crossover from quantum to classical transport phenomena has become of fundamental importance not only for technological applications due to the creation of sub-10nm transistors – an important building block of our modern life – but also for elucidating the role played by quantum mechanics in the evolutionary fitness of biological complexes. This article provides a basic introduction into the nature of charge and energy transport in the quantum and classical regimes. Here, it will identify the characteristic transport properties in both limits, and demonstrate how they can be connected through the loss of quantum mechanical coherence. I will identify the salient features of the crossover physics, and demonstrate their importance in opening new transport regimes and for understanding efficient and robust energy transport in biological complexes.

charge↗
DOE OSTI2022

Gravitizing the quantum

We discuss a new approach to the problem of quantum gravity in which the quantum mechanical structures that are traditionally fixed, such as the Fubini–Study metric in the Hilbert space of states, become dynamical and so implement the idea of gravitizing the quantum. In particular, in this formulation of quantum gravity the quantum geometry is still consistent with the principles of unitarity and also captures fundamental aspects of (quantum) gravity, such as topology change. As a result, we address specific ways of testing this new approach to quantum gravity by utilizing multipath interference and optical lattice atomic clocks.

Quantum gravity↗