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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Software Package Completed for Alloy Design at the Atomic Level

As a result of a multidisciplinary effort involving solid-state physics, quantum mechanics, and materials and surface science, the first version of a software package dedicated to the atomistic analysis of multicomponent systems was recently completed. Based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of alloy and surface energetics, this package includes modules devoted to the analysis of many essential features that characterize any given alloy or surface system, including (1) surface structure analysis, (2) surface segregation, (3) surface alloying, (4) bulk crystalline material properties and atomic defect structures, and (5) thermal processes that allow us to perform phase diagram calculations. All the modules of this Alloy Design Workbench 1.0 (ADW 1.0) are designed to run in PC and workstation environments, and their operation and performance are substantially linked to the needs of the user and the specific application.

Bozzolo, Guillermo H.↗
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.↗
NASA NTRS1993

Deformation of supersymmetric and conformal quantum mechanics through affine transformations

Affine transformations (dilatations and translations) are used to define a deformation of one-dimensional N = 2 supersymmetric quantum mechanics. Resulting physical systems do not have conserved charges and degeneracies in the spectra. Instead, superpartner Hamiltonians are q-isospectral, i.e. the spectrum of one can be obtained from another (with possible exception of the lowest level) by q(sup 2)-factor scaling. This construction allows easily to rederive a special self-similar potential found by Shabat and to show that for the latter a q-deformed harmonic oscillator algebra of Biedenharn and Macfarlane serves as the spectrum generating algebra. A general class of potentials related to the quantum conformal algebra su(sub q)(1,1) is described. Further possibilities for q-deformation of known solvable potentials are outlined.

Spiridonov, Vyacheslav↗
DOE OSTI2021

Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine

Here, we analyze a steady-state thermoelectric engine, whose working substance consists of two capacitively coupled quantum dots. One dot is tunnel-coupled to a hot reservoir serving as a heat source, the other one to two electrically biased reservoirs at a colder temperature, such that work is extracted under the form of a steady-state current against the bias. In single realizations of the dynamics of this steady-state engine autonomous, four-stroke cycles can be identified. The cycles are purely stochastic, in contrast to mechanical autonomous engines which exhibit self-oscillations. In particular, these cycles fluctuate in direction and duration and occur in competition with other spurious cycles. Using a stochastic thermodynamic approach, we quantify the cycle fluctuations and relate them to the entropy produced during individual cycles. We identify the cycle mainly responsible for the engine performance and quantify its statistics with tools from graph theory. We show that such stochastic cycles are made possible because the work extraction mechanism is itself stochastic instead of the periodic time dependence in the working-substance Hamiltonian which can be found in conventional mechanical engines. Our investigation brings new perspectives about the connection between cyclic and steady-state engines.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Search for light sterile neutrinos with two neutrino beams at MicroBooNE

The existence of three distinct neutrino flavours, ν e , ν μ and ν τ , is a central tenet of the Standard Model of particle physics. Quantum-mechanical interference can allow a neutrino of one initial flavour to be detected sometime later as a different flavour, a process called neutrino oscillation. Several anomalous observations inconsistent with this three-flavour picture have motivated the hypothesis that an additional neutrino state exists, which does not interact directly with matter, termed as ‘sterile’ neutrino, ν s . This includes anomalous observations from the Liquid Scintillator Neutrino Detector (LSND)3 experiment and Mini-Booster Neutrino Experiment (MiniBooNE), consistent with ν μ → ν e transitions at a distance inconsistent with the three-neutrino picture. Here we use data obtained from the MicroBooNE liquid-argon time projection chamber in two accelerator neutrino beams to exclude the single light sterile neutrino interpretation of the LSND and MiniBooNE anomalies at the 95% confidence level (CL). Moreover, we rule out a notable portion of the parameter space that could explain the gallium anomaly. This is one of the first measurements to use two accelerator neutrino beams to break a degeneracy between ν e appearance and disappearance, which would otherwise weaken the sensitivity to the sterile neutrino hypothesis. We find no evidence for either ν μ → ν e flavour transitions or ν e disappearance that would indicate non-standard flavour oscillations. Our results indicate that previous anomalous observations consistent with ν μ → ν e transitions cannot be explained by introducing a single sterile neutrino state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to underestimate the frontier orbital gap. Consequently, the use of such functionals in calculating electronic excited states using linear response based time-dependent DFT (TDDFT) has been successful in correcting the tendency for underestimating the energies of charge transfer states by DFT-based calculations. More recently formulations of functionals that attenuate the LR limit to address condensed-phase effects to polarize the electronic density have been reported. In particular screened RSH (SRSH) combined with polarizable continuum model (PCM) was benchmarked successfully in reproducing the fundamental gap and charge transfer state energies of molecular systems in the condensed phase. Here we use SRSH-PCM to address triplet excited states, and show its success in obtaining correspondence of the low-lying triplet states to the singlet–triplet gap in a similar way that the fundamental orbital gap corresponds to electron removal and addition energies. Importantly, the accuracy of the SRSH-PCM in calculating triplet excitations stands on the polarization consistent framework in addressing the scalar dielectric constant and without affecting the optimal tuning by triplet energies. Finally, the prospect of even further improving the SRSH-PCM accuracy in calculating triplet states can be achieved by optimal tuning on the basis of the spin multiplicity gap.

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

Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence

Magnetic circular dichroism of transition metal complexes and open-shell systems are challenging to simulate and analyze, mainly due to the interplay of spin–orbit couplings and finite-magnetic-field induced Zeeman effects with the complex selection rules dictated by the circularly polarized light. In this study, we introduce an ab initio relativistic two-component formalism based on the restricted magnetic-balanced Hamiltonian for simulating MCD spectra. Both homogeneous finite magnetic field and relativistic effects are included variationally in the ground state reference. Finite-field London orbitals are used to enforce the constrained gauge-origin independence in the calculation using localized atomic orbitals. Through benchmark studies of AuCl 4 – , Pt(CN) 4 2– , and Mo(CN) 8 3– , we discuss how relativistic effects are manifested in MCD for both closed-shell and open-shell molecular complexes and how the interplay between spin–orbit coupling and magnetic field modulates the MCD selection rules. Finally, an investigation on temperature-dependent MCD is carried out and compared to experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Search for charge non-conservation and Pauli exclusion principle violation with the M AJORANA D EMONSTRATOR

Charge conservation and the Pauli exclusion principle result from fundamental symmetries in the standard model of particle physics, and are typically taken as axiomatic. High-precision tests for small violations of these symmetries could point to new physics. Here we consider three models for violation of these processes, which would produce detectable ionization in the high-purity germanium detectors of the M AJORANA D EMONSTRATOR experiment. Using a 37.5 kg yr exposure, we report a lower limit on the electron mean lifetime, improving the previous best limit for the e → v e $\overline{v_e}$ v e decay channel by more than an order of magnitude. Here, we also present searches for two types of violation of the Pauli exclusion principle, setting limits on the probability of an electron to be found in a symmetric quantum state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

High efficiency radio frequency antennas for amplifier free quantum sensing applications

Radio frequency (RF) signals are frequently used in emerging quantum applications due to their spin state manipulation capability. Efficient coupling of RF signals into a particular quantum system requires the utilization of carefully designed and fabricated antennas. Nitrogen vacancy (NV) defects in diamond are commonly utilized platforms in quantum sensing experiments with the optically detected magnetic resonance (ODMR) method, where an RF antenna is an essential element. We report on the design and fabrication of high efficiency coplanar RF antennas for quantum sensing applications. Single and double ring coplanar RF antennas were designed with -37 dB experimental return loss at 2.87 GHz, the zero-field splitting frequency of the negatively charged NV defect in diamond. The efficiency of both antennas was demonstrated in magnetic field sensing experiments with NV color centers in diamond. In conclusion, an RF amplifier was not needed, and the 0 dB output of a standard RF signal generator was adequate to run the ODMR experiments due to the high efficiency of the RF antennas.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Non-Hermitian quantum mechanics approach for extracting and emulating continuum physics based on bound-state-like calculations: Detailed description

Here, this work applies a reduced basis method to study the continuum physics of a finite quantum system—either few or many-body. Specifically, I develop reduced-order models, or emulators, for the underlying inhomogeneous Schrödinger equation and train the emulators against the equation's bound-state-like solutions at complex energies. The emulators rapidly and accurately interpolate and extrapolate the matrix elements of the Hamiltonian resolvent operator (Green's function) across a parameter space that includes both complex energy and other real-valued physical inputs in the Schrödinger equation. The spectra, discretized and compressed as the result of emulation, and the associated resolvent matrix elements (or amplitudes), have the defining characteristics of non-Hermitian quantum mechanics calculations, featuring complex eigenenergies with negative imaginary parts and branch cuts moved below the real axis in the complex energy plane. Therefore, one now has a method that extracts continuum physics from bound-state-like calculations and emulates those extractions in the input parameter space. Building on a prior Letter [Zhang, Phys. Rev. Lett. 135, 242501 (2025)], this article provides the full theoretical details, a comprehensive analysis of the method's performance, and a brief discussion of how it can be coupled with existing continuum approaches to perform emulations in their input parameter spaces.

ab initio calculations↗
DOE OSTI2025

Non-Hermitian Quantum Mechanics Approach for Extracting and Emulating Continuum Physics Based on Bound-State-like Calculations

Here, this Letter introduces a unified emulation framework for studying continuum physics in finite quantum systems. Using a reduced basis method, we construct powerful emulators for the inhomogeneous Schrödinger equation that operate in a combined parameter space of complex energy (𝐸) and other inputs (𝜽). Within the space, the emulators simultaneously perform analytical continuation in 𝐸—extracting continuum physics from numerically simpler bound-state-like calculations—and interpolate this entire process across 𝜽. This yields a small, non-Hermitian system whose properties (e.g., resonances and scattering observables) can be rapidly predicted for any 𝜽. Crucially, the complex-𝐸 emulation provides a pathway to compute continuum observables for complex systems where advanced bound-state methods exist but direct continuum calculations are yet to be developed, while the 𝜽 emulation enables rapid parameter-space exploration and can be adapted to accelerate other existing continuum calculations. Demonstrations with two- and three-body systems highlight the method’s effectiveness and suggest its connection to (near-)optimal rational approximation. This Letter presents the key results, with further details reserved for a companion paper.

ab initio calculations↗
DOE OSTI2024

Diffeomorphism invariance and quantum mechanical paradoxes

Paradoxes in gravitational physics, such as grandfather paradoxes with closed timelike curves or the AMPS paradox, are often constructed in a weak gravity regime but upon further examination engender strong gravitational responses such as unstable Cauchy horizons or firewalls. In contrast, some proposed paradoxes in nonrelativistic quantum mechanics ignore gravity completely. Such nonrelativistic proposed paradoxes are often not gauge invariant — they use local operators which should be forbidden by diffeomorphism-invariant quantum gravity. Ignoring this complication is reasonable if there is a consistent weak gravity regime where the paradox can be formulated with gauge invariant observables up to some order in Newton’s constant. Here, we show that this approach remains inconsistent due to a lack of analyticity of the necessary solutions. As a consequence, there is no consistent weak gravity, diffeomorphism invariant embedding of such paradoxes—just as in other gravitational paradoxes they generate a strong gravitational response and are in principle sensitive to quantum gravity.

quantum gravity↗
DOE OSTI2024

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments. Integrating AI and ML into computational chemistry increases the scalability and speed of the exploration of chemical space. However, challenges remain, particularly regarding the reproducibility and transferability of ML models. This review highlights the evolution of ML in learning from, complementing, or replacing traditional computational chemistry for energy and property predictions. Starting from models trained entirely on numerical data, a journey set forth toward the ideal model incorporating or learning the physical laws of quantum mechanics. This paper also reviews existing computational methods and ML models and their intertwining, outlines a roadmap for future research, and identifies areas for improvement and innovation. Ultimately, the goal is to develop AI architectures capable of predicting accurate and transferable solutions to the Schrödinger equation, thereby revolutionizing in silico experiments within chemistry and materials science.

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

InAs sidewall tunnel diodes enabled by surface states

Negative differential resistance (NDR), where the device current decreases with increasing bias voltage, is a representative phenomenon where quantum mechanics induces counterintuitive physical behavior and offers promising applications such as high-frequency oscillators, amplifiers, and multilevel logic circuits. While the NDR behavior has been extensively studied in various materials and devices, the role of surface properties in NDR, particularly in InAs-based diodes, remains underexplored. In this work, we report the observation of NDR in vertically structured InAs p + n diodes that exhibit a peak-valley current ratio of ∼6, which is suitably high for applications. Circumference-normalized current–voltage characterization revealed that the NDR originates from band-to-band tunneling between the valence band of p + -InAs and the conduction band of an n + -InAs surface, where the n + surface is due to surface states on otherwise n − -InAs. In addition, by comparing devices with various surface passivation methods (without intentional passivation, benzocyclobutene polymer, and silicon nitride), we found that the surface termination significantly affects the NDR characteristics. We present an equivalent circuit model to explain the observed device behavior. These findings offer insights into surface-enabled NDR phenomena and present new knobs for engineering NDR devices.

Circuit theorems↗