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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Boundary kinematic space

We extend kinematic space to a simple scenario where the state is not fixed by conformal invariance: the vacuum of a conformal field theory with a boundary (bCFT). We identify the kinematic space associated with the boundary operator product expansion (bOPE) as a subspace of the full kinematic space. In addition, we establish representations of the corresponding bOPE blocks in a dual gravitational description. We show how the new kinematic dictionary and the dynamical data in bOPE allows one to reconstruct the bulk geometry. This is evidence that kinematic space may be a useful construction for understanding bulk physics beyond just kinematics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A 2 × 1 all-optical multiplexer using Kerr nonlinear nano-plasmonic switch

In this paper, a novel surface plasmon polariton based 2 × 1 multiplexer, which is based on an adder module and an all-optical controllable nano-plasmonic switching module is presented. It is shown that by applying a pump light, the transmissions of the input signals into the output waveguide can be controlled. The operation of the proposed device is investigated through the use of coupled-mode theory and finite-difference time-domain method. In the proposed adder module, the transmissions of the input signals at the working wavelengths are about 0.7. Based on the simulation results, by applying a pump light intensity of 150 KW/cm{sup 2} the transmissions of input signals alter with the extinction ratio of 22.04 dB, which shows a significant switching effect. For a pump light intensity of 150 KW/cm{sup 2} the switching times of input signals are measured about 560 fs. It is expected that the proposed 2 × 1 multiplexer can be used in all-optical signal processing, nano-plasmonic circuits, communication, etc.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Should Sea-Ice Modeling Tools Designed for Climate Research Be Used for Short-Term Forecasting?

In theory, the same sea-ice models could be used for both research and operations, but in practice, differences in scientific and software requirements and computational and human resources complicate the matter. Although sea-ice modeling tools developed for climate studies and other research applications produce output of interest to operational forecast users, such as ice motion, convergence, and internal ice pressure, the relevant spatial and temporal scales may not be sufficiently resolved. For instance, sea-ice research codes are typically run with horizontal resolution of more than 3 km, while mariners need information on scales less than 300 m. Certain sea-ice processes and coupled feedbacks that are critical to simulating the Earth system may not be relevant on these scales; and therefore, the most important model upgrades for improving sea-ice predictions might be made in the atmosphere and ocean components of coupled models or in their coupling mechanisms, rather than in the sea-ice model itself. This paper discusses some of the challenges in applying sea-ice modeling tools developed for research purposes for operational forecasting on short time scales, and highlights promising new directions in sea-ice modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Degenerate Hamiltonian operator in higher-order canonical gravity — The problem and a remedy

Different routes towards canonical formulation of a classical theory result in different canonically equivalent Hamiltonians, while their quantum counterparts are related through appropriate unitary transformation. However, for higher-order theory of gravity although two Hamiltonians emerging from the same action differing by total derivative terms are related through canonical transformation, the difference transpires while attempting canonical quantization, which is predominant in non-minimally coupled higher-order theory of gravity. We follow Dirac’s constraint analysis to formulate phase-space structures, in the presence (case-I) and absence (case-II) of total derivative terms. While the coupling parameter plays no significant role as such for case-I, quantization depends on its form explicitly in case-II, and as a result unitary transformation relating the two is not unique. We also find certain mathematical inconsistencies in case-I, for modified Gauss–Bonnet-Dilatonic coupled action, in particular. Thus, we conclude that total derivative terms indeed play a major role in the quantum domain and should be taken care of a-priori, for consistency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A Non-condensing Thermal Compression Power Generation System

Organic Rankine cycle (ORC) systems have attracted interest for more than three decades due to advantages in operation at lower working temperature, low maintenance requirements, and relative simplicity (fewer components). In theory, these advantages should make ORC technology more economically attractive for the small and medium power scales (10 kW to 10 MW). Unfortunately, the theoretical promise of ORC systems for power generation has been realized at only a relatively small fraction of the potential market. Although there are a number of reasons for the low utilization of ORC technology, the root cause is directly tied to the relatively low heat-to-power conversion efficiency (2 to 7% typically) and high cost of specially designed expander–generator equipment that is up to 60% of total system cost. The resulting high cost of the power produced just does not make economic sense except in very specialized situations where on-site power is needed but unavailable (at any cost) or where local generation costs are well above regional averages. The overarching objective of the work presented here is to break this paradigm by developing and demonstrating a new harmonic adsorption recuperative power cycle (HARP) system that offers 40% more efficient power generation as compared with a standard ORC system and estimated electric power production costs at very competitive rates below $0.10/kWh.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Insights into Active Sites and Mechanisms of Benzyl Alcohol Oxidation on Nickel–Iron Oxyhydroxide Electrodes

The electrochemical oxidation of bio-derived molecules has recently garnered interest for its potential in opening electrified synthetic pathways toward value-added products. Herein, we investigate the electrochemical conversion of benzyl alcohol (BA) to benzaldehyde and benzoate on nickel–iron (Fe ~ 7–18%) electrodes as a model system to understand reaction mechanisms and environmental conditions that can transform these molecules. Our results indicate a strong correlation between benzyl alcohol oxidation (BAO) onset potentials and Ni(II/III) redox peak positions, highlighting the potential role that lower oxidation states of nickel, i.e., Ni 3+ , can play in BAO catalysis. Our work on the Ni 2+/3+ system complements mechanisms that involve higher oxidation states of Ni as reported by others. We note that the Ni redox position and thus BAO onset is impacted by Fe incorporation during electrochemistry from unpurified electrolytes, which can resemble standard reactor operating conditions. We perform a systematic computational investigation into BAO and provide density functional theory (DFT) insights into how the redox mechanism has been such a prominent focus of alcohol oxidations. This includes the mode of BA adsorption and the nature of the adsorption site; upon conversion of the Ni 2+ surface to active Ni 3+ via hydroxyl deprotonation, BAO is thermodynamically downhill. Our DFT study also introduces the possibility of a vacancy-driven mechanism, though expected to be less prevalent during catalysis than the redox mechanism for a Ni 3+ surface. Through the systematic investigation of experimental reaction conditions and computational free energy thermodynamics, we have gained valuable insights into BAO reaction mechanisms that inform catalytic activity. Our study opens avenues for further design and development of catalyst active sites for the oxidation of related organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Cathode fall model and current-voltage characteristics of field emission driven direct current microplasmas

The post-breakdown characteristics of field emission driven microplasma are studied theoretically and numerically. A cathode fall model assuming a linearly varying electric field is used to obtain equations governing the operation of steady state field emission driven microplasmas. The results obtained from the model by solving these equations are compared with particle-in-cell with Monte Carlo collisions simulation results for parameters including the plasma potential, cathode fall thickness, ion number density in the cathode fall, and current density vs voltage curves. The model shows good overall agreement with the simulations but results in slightly overpredicted values for the plasma potential and the cathode fall thickness attributed to the assumed electric field profile. The current density vs voltage curves obtained show an arc region characterized by negative slope as well as an abnormal glow discharge characterized by a positive slope in gaps as small as 10 μm operating at atmospheric pressure. The model also retrieves the traditional macroscale current vs voltage theory in the absence of field emission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Slowly changing potential problems in Quantum Mechanics: Adiabatic theorems, ergodic theorems, and scattering

We employ the recently developed multi-time scale averaging method to study the large time behavior of slowly changing (in time) Hamiltonians. We treat some known cases in a new way, such as the Zener problem, and we give another proof of the adiabatic theorem in the gapless case. We prove a new uniform ergodic theorem for slowly changing unitary operators. This theorem is then used to derive the adiabatic theorem, do the scattering theory for such Hamiltonians, and prove some classical propagation estimates and asymptotic completeness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Theory of a double-quantum-dot spaser

We consider the influence of the number of quantum dots on spaser operation. It is shown that even in the presence of only two quantum dots, the spaser behaviour is qualitatively different from that of the previously studied spaser consisting of a nanoparticle and a single quantum dot. In particular, for nonzero detuning of resonant frequencies of a nanoparticle and quantum dots, an increase in the interaction constant between quantum dots first leads to a decrease in the spasing threshold and then to its growth and even the spasing breakdown. (nanostructures)

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2012

Khronon inflation

We study the possibility that the approximate time shift symmetry during inflation is promoted to the full invariance under time reparametrization t → t-tilde (t), or equivalently under field redefinition of the inflaton φ → φ-tilde (φ). The symmetry allows only two operators at leading order in derivatives, so that all n-point functions of scalar perturbations are fixed in terms of the power spectrum normalization and the speed of sound. During inflation the decaying mode only decays as 1/a and this opens up the possibility to violate some of the consistency relations in the squeezed limit, although this violation is suppressed by the (small) breaking of the field reparametrization symmetry. In particular one can get terms in the 3-point function that are only suppressed by 1/k{sub L} in the squeezed limit k{sub L}→0 compared to the local shape.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Quantum corrections for the cubic Galileon in the covariant language

We present for the first time an explicit exposition of quantum corrections within the cubic Galileon theory including the effect of quantum gravity, in a background- and gauge-invariant manner, employing the field-reparametrisation approach of the covariant effective action at 1-loop. We show that the consideration of gravitational effects in combination with the non-linear derivative structure of the theory reveals new interactions at the perturbative level, which manifest themselves as higher-operators in the associated effective action, which' relevance is controlled by appropriate ratios of the cosmological vacuum and the Galileon mass scale. The significance and concept of the covariant approach in this context is discussed, while all calculations are explicitly presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Lorentzian OPE inversion formula: A geometric perspective

We give a new perspective on the Lorentzian operator product expansion inversion formula [S. Caron-Huot, Analyticity in spin in conformal theories, .; D. Simmons-Duffin, D. Stanford, and E. Witten, A spacetime derivation of the Lorentzian OPE inversion formula, .], building on [P. Agarwal , companion paper, Embedding space approach to Lorentzian CFT amplitudes and causal spherical functions, .]. We introduce an “auxiliary” fourpoint function that can be related to the traditionally defined ones via a Radon transform. The Mellin amplitudes associated with this auxiliary function can be shown to be equivalent to the conventional partial wave amplitudes. This has the intuitive geometrical meaning of a generalization of the projection-slice theorem. Published by the American Physical Society 2025

Agarwal, Pulkit (ORCID:0000000346581691)↗
DOE OSTI2025

Lattice QCD Calculation of the Subtraction Function in Forward Compton Amplitude

The subtraction function plays a pivotal role in calculations involving the forward Compton amplitude, which is crucial for predicting the Lamb shift in muonic atoms, as well as the proton-neutron mass difference. In this Letter, we present a lattice QCD calculation of the subtraction function using two domain wall fermion gauge ensembles near the physical pion mass. We utilize a recently proposed subtraction point, demonstrating its advantage in mitigating statistical and systematic uncertainties by eliminating the need for ground-state subtraction. Our results reveal significant contributions from N⁢π intermediate states to the subtraction function. Incorporating these contributions, we compute the proton, neutron, and nucleon isovector subtraction functions at photon momentum transfer Q 2 ϵ[0,2] GeV 2 . For the proton subtraction function, we compare our lattice results with chiral perturbation theory prediction at low Q 2 and with the results from the perturbative operator-product expansion at high Q 2 . Finally, using these subtraction functions as input, we determine their contribution to two-photon exchange effects in the Lamb shift and isovector nucleon electromagnetic self-energy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Negative thermal expansion in the Ruddlesden-Popper calcium titanates

Materials exhibiting negative thermal expansion (NTE) are important for the fabrication and operation of microelectronic devices and optical systems. In this paper, combining density-functional-theory calculations and the self-consistent quasiharmonic approximation method, we investigate the variation of the NTE mechanisms active in layered calcium titanate oxides. We find a NTE trend with layer number for the orthorhombic materials comprising the RP series, but the monoclinic polymorph is an outlier.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Universal Compiling and (No-)Free-Lunch Theorems for Continuous-Variable Quantum Learning

Quantum compiling, where a parameterized quantum circuit is trained to learn a target unitary, is an important primitive for quantum computing that can be used as a subroutine to obtain optimal circuits or as a tomographic tool to study the dynamics of an experimental system. While much attention has been paid to quantum compiling on discrete-variable hardware, less has been paid to compiling in the continuous-variable paradigm. Here we motivate several, closely related, short-depth continuous-variable algorithms for quantum compilation. We analyze the trainability of our proposed cost functions and numerically demonstrate our algorithms by learning arbitrary Gaussian operations and Kerr nonlinearities. We further make connections between this framework and quantum learning theory in the continuous-variable setting by deriving no-free-lunch theorems. These generalization bounds demonstrate a linear resource reduction for learning Gaussian unitaries using entangled coherent-Fock states and an exponential resource reduction for learning arbitrary unitaries using two-mode-squeezed states.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Metric Learning to Accelerate Convergence of Operator Splitting Methods

Recent developments in machine learning have led to promising advances in accelerating the solution of constrained optimization problems. Increasing demand for real-time decision-making capabilities in applications such as artificial intelligence and optimal control has led to a variety of proposed strategies for learning to produce fast solutions to optimization problems. For example, recent works have shown that it is possible to accelerate the convergence of optimization algorithms by learning to select their parameters, such as gradient descent stepsizes. This work proposes a new approach, in which the underlying metric spaces of proximal operator splitting algorithms are learned to maximize convergence rate. While prior works in optimization theory have derived optimal metrics in simple cases, no such result exists for many practical problem forms including general Quadratic Programming (QP). This paper shows how differentiable optimization can enable the end-to-end learning of proximal metrics, enhancing the convergence of proximal algorithms for QP problems beyond what is possible based on known theory. Additionally, the results illustrate a strong connection between the learned proximal metrics and active constraints at the optima, leading to an interpretation in which the predicted proximal metrics can be viewed as a form of active set prediction.

King, Ethan [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2018

Calculation of Transfer Functions of Multilayer Biotissues in the Problems of Correction of Their Fluorescence Spectra

A method for rapid calculation of a flux of stimulated fluorescence of a multilayer optically dense medium with inhomogeneous distribution of the fluorophore has been developed. The light field in the medium at the excitation wavelength of fluorescence is represented by a superposition of incident collimated, incident diffuse, and reflected diffuse fluxes. A two-stream approximation is used to describe the light field in the medium at the wavelength of emission of the fluorescence. Fluxes in adjacent elementary layers of the medium and on its surface are connected by simple matrix operators that are obtained using a combination of engineering approaches of radiation-transfer theory and single-scattering approximation. The calculations of fluorescence fluxes of a four-layer biotissue that are excited and recorded at 400–800 nm are compared with their Monte Carlo simulation with a discrepancy of 1%. The effect of the propagation medium on the fluorescence spectra of 5-ALA-induced protoporphyrin IX that are recorded from human skin was studied, and a technique for their correction that is based on measurements and quantitative analysis of the diffuse reflectance spectrum of skin was proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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