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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ni 3 Si 2 nanowires for efficient electron field emission and limitations of the Fowler–Nordheim model

This article reports on top-down nanofabricated Ni 3 Si 2 nanowires and tests of their electron field emission capabilities. Here, the results include low turn-on electric field, E ON , moderate work function, Φ, and the field enhancement factor, β, customizable through nanofabrication. The article also reports on the issues ahead in the field of nanowires-based electron mission, as there are quantitative limitations of the applicability of the Fowler–Nordheim model, which will become increasingly apparent as we continue to optimize the field emission of electrons. To this end, we suggest adding the studies of surface-to-volume ratio effects of the nanowires as another standard for comparison in order to lead to the input form of the density of states as quantum effects becoming more prominent.

42 ENGINEERING↗
DOE OSTI2023

Quantum and anharmonic effects in non-adiabatic transition state theory

Quantitative descriptions of non-adiabatic transition rates at intermediate temperatures are challenging due to the simultaneous importance of quantum and anharmonic effects. Here, in this paper, the interplay between quantum effects—for motion across or along the seam of crossing—and anharmonicity in the seam potential is considered within the weak coupling limit. The well-known expression for quantized 1-D motion across the seam (i.e., tunneling) in the linear terms approximation is derived in the thermal domain using the Lagrangian formalism, which is then applied to the case when tunneling is distributed along the seam of crossing (treating motion along the seam classically). For high-frequency quantum modes, a vibrationally adiabatic (VA) approach is developed that introduces to the non-adiabatic rate constant a factor associated with high-frequency wavefunction overlap; this approach treats the high-frequency motion along the seam quantum mechanically. To test these methodologies, the reaction N 2 O ↔ N 2 + O( 3 P) was chosen. CCSD(T)-F12b/cc-pVTZ-F12 explorations of the 3 A'- 1 A' seam of N 2 O revealed that seam anharmonicity has a strong effect on the rate constant (a factor of ~20 at 2000 K). Several quantum effects were found to be significant at intermediate/lower temperatures, including the quantum N–N vibration that was coupled with seam anharmonicity using the VA approach. Finally, a 1-D approximation to non-adiabatic instanton theory is presented to estimate the validity limit of the linear terms model at low temperatures (⁠~ 250 K for N 2 O). We recommend that the assumptions built into many statistical theories for non-adiabatic reactions—harmonic behavior, classical motion, linear terms, and weak coupling—should be verified on a case-by-case basis.

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

Time-reversal invariant topological moiré flat band: A platform for the fractional quantum spin Hall effect

Motivated by recent observation of the quantum spin Hall effect in monolayer germanene and twisted bilayer transition-metal-dichalcogenides (TMDs), we study the topological phases of moir twisted bilayers with time-reversal symmetry and spin sz conservation. By using a continuum model description which can be applied to both germanene and TMD bilayers, we show that at small twist angles the emergent moir flat bands can be topologically nontrivial due to inversion symmetry breaking. Each of these flat bands admits a lowest-Landau-level description for each spin projection in the chiral limit and at magic twist angle. Furthermore, this allows for the construction of a many-body Laughlin state with time-reversal symmetry which can be stabilized by a short-range pseudopotential, and therefore serves as an ideal platform for realizing the so-far elusive fractional quantum spin Hall effect with emergent spin-1/2 U(1) symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1996

Scaling Properties of Algorithms in Nanotechnology

At the present time, several technologies are pressing the limits of microminiature manufacturing. In semiconductor technology, for example, the Intel Pentium Pro (which is used in the Department of Energy's ASCI 'red' parallel supercomputer system) and the DEC Alpha 21164 (which is used in the CRAY T3E) both are fabricated using 0.35 micron process technology. Recently Texas Instruments (TI) announced the availability of 0.25 micron technology chips by the end of 1996 and plans to have 0.18 micron devices in production within two years. However, some significant challenges lie down the road. These include the skyrocketing cost of manufacturing plants, the 0.1 micron foreseeable limit of the photolithography process, quantum effects, data communication bandwidth limitations, heat dissipation, and others. Some related microminiature technologies include micro-electromechanical systems (MEMS), opto-electronic devices, quantum computing, biological computing, and others. All of these technologies require the fabrication of devices whose sizes are approaching the nanometer level. As such they are often collectively referred to with the name 'nanotechnology'. Clearly nanotechnology in this general sense is destined to be a very important technology of the 21st century. The ultimate dream in this arena is 'molecular nanotechnology', in other words the fabrication of devices and materials with most or all atoms and molecules in a pre-programmed position, possibly placed there by 'nano-robots'. This futuristic capability will probably not be achieved for at least two decades. However, it appears that somewhat less ambitious variations of molecular nanotechnology, such as devices and materials based on 'buckyballs' and 'nanotubes' may be realized significantly sooner, possibly within ten years or so. Even at the present time, semiconductor devices are approaching the regime where quantum chemical effects must be considered in design.

Saini, Subhash↗
DOE OSTI2026

MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations

We introduce the MixPI software to implement path integral molecular dynamics (PIMD) simulations for the study of condensed phase systems where nuclear quantum effects (NQEs) are important. In contrast to existing PIMD simulation software, MixPI enables the implementation of mixed quantum–classical path integral simulations where only a subset of system degrees of freedom (dofs) are treated quantum mechanically in an extended phase space while the remaining dofs are described classically. We expect this software to be particularly useful for simulations of electron and proton transfer in condensed phase systems, as well as for the study of biological and material systems where only a handful of dofs contribute significantly to the observed NQEs. We demonstrate the use of MixPI in two different systems. The first is a simple water model where we implement a set of mixed quantum–classical simulations to compute average energy and radial distribution functions. We use these simulations to benchmark the effectiveness of MixPI and to demonstrate how it enables systematic investigation into the origin of observed NQEs. We then compute radial distribution functions for a system where MixPI is essential: a solvated metal (M 2+ ) cation described using an explicit quantized electron localized on an M 3+ ion in water.

chemical physics↗
DOE OSTI2024

Nanocrystal Assemblies: Current Advances and Open Problems

Here we explore the potential of nanocrystals (a term used equivalently to nanoparticles) as building blocks for nanomaterials, and the current advances and open challenges for fundamental science developments and applications. Nanocrystal assemblies are inherently multiscale, and the generation of revolutionary material properties requires a precise understanding of the relationship between structure and function, the former being determined by classical effects and the latter often by quantum effects. With an emphasis on theory and computation, we discuss challenges that hamper current assembly strategies and to what extent nanocrystal assemblies represent thermodynamic equilibrium or kinetically trapped metastable states. We also examine dynamic effects and optimization of assembly protocols. Finally, we discuss promising material functions and examples of their realization with nanocrystal assemblies.

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

Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D + O 3 reaction

Abstract The statistical quantum model (SQM), which assumes that the reactivity is controlled by entrance/exit channel quantum capture probabilities, is well suited for chemical reactions with a long‐lived intermediate complex. In this work, a time‐independent coupled‐channel implementation of the SQM approach is developed for atom‐triatom systems in full dimensionality. As SQM treats the capture dynamics quantum mechanically, it is capable of handling quantum effects such as tunneling. A detailed study of the H/D + O 3 capture dynamics was performed by applying the newly developed SQM method on an accurate global potential energy surface. Agreement with previous ring polymer molecular dynamics (RPMD) results on the same potential energy surface is excellent except for very low temperatures. The SQM results are also in reasonably good agreement with available experimental rate coefficients. The strong H/D kinetic isotope effect underscores the dominant role of quantum tunneling under an entrance channel barrier at low temperatures.

Yang, Dongzheng↗
DOE OSTI2026

Unveiling horizons in quantum critical collapse

Critical gravitational collapse offers a unique window into regimes of arbitrarily high curvature, culminating in a naked singularity arising from smooth initial data — thus providing a dynamical counterexample to weak cosmic censorship. Near the critical regime, quantum effects from the collapsing matter are expected to intervene before full quantum gravity resolves the singularity. Despite its fundamental significance, a self-consistent treatment has so far remained elusive. In this work, we perform a one-loop semiclassical analysis using the robust anomaly-based method in the canonical setup of Einstein gravity minimally coupled to a free, massless scalar field. Focusing on explicitly solvable near-critical solutions in both 2 + 1 and 3 + 1 dimensions, we analytically solve the semiclassical Einstein equations and obtain controlled, quantitative results for several long-standing questions within the dominant s-wave sector. We find that regularity uniquely selects a Boulware-like quantum state, encoding genuine vacuum polarization effects from the collapsing matter. Remarkably, the resulting quantum corrections manifest as a growing mode. Horizon-tracing analyses, incorporating both classical and quantum modes, reveal the emergence of a finite mass gap, signaling a phase transition from classical Type II to quantum-modified Type I behavior, thereby providing a quantum enforcement of the weak cosmic censorship. The most non-trivial aspect of our analysis involves dealing with non-conformal matter fields in explicitly time-dependent critical spacetimes. Along the way, we uncover intriguing and previously underexplored features of quantum field theory in curved spacetime.

2D Gravity↗
DOE OSTI2025

Cooperative effects in thin dielectric layers: Long-range Dicke superradiance

The realization and control of collective quantum effects so far have predominantly focused on cold atomic ensembles. Quantum photonic platforms, with their engineered Green's functions and integration capability of advanced solid-state quantum emitters, provide opportunities to explore regimes of light-matter interaction beyond the scope of atomic systems. In this work, we demonstrate that embedding quantum emitters within a thin dielectric layer fundamentally alters their collective radiative behavior. The optical modes in the dielectric layer mediate long-range dipole-dipole interactions between emitters, enabling both total and directional superradiance between emitters separated by several wavelengths. Crucially, this mechanism supports Dicke superradiance even in parameter regimes where standard settings fail to support an interaction, unveiling a dimensionality-driven enhancement of cooperative effects. By bridging many-body quantum optics and photonic engineering, our work reveals a distinct interplay between surrounding dimensionality and collective quantum dynamics. Experimental realization of these predictions, readily achievable in solid-state quantum optics platforms, paves the way for scalable, directional quantum light sources and frontiers in many-body quantum optics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Energy conservation in real-time nuclear–electronic orbital Ehrenfest dynamics

Real-time nuclear–electronic orbital Ehrenfest (RT-NEO-Ehrenfest) dynamics methods provide a first-principles approach for describing nonadiabatic molecular processes with nuclear quantum effects. For an efficient description of proton transfer within RT-NEO-Ehrenfest dynamics, the basis function center associated with the quantum proton can be allowed to move classically. Here, this traveling proton basis (TPB) approach effectively captures proton quantum dynamics, although its energy conservation behavior is not yet fully satisfactory. Two recently proposed TPB approaches, in principle, conserve the extended energy, which includes both the system energy and the kinetic energy associated with the proton basis function center. Herein, a thermostatted TPB approach is proposed to improve the conservation of the system energy, excluding the kinetic energy associated with the proton basis function center. In this approach, the quantum proton dynamics are modulated by dynamically rescaling the proton momentum operator to maintain the system energy conservation. With the excited-state intramolecular proton transfer of o-hydroxybenzaldehyde as an example, this approach is shown to significantly improve the system energy conservation while preserving the accuracy of the quantum proton dynamics as achieved in the original TPB approach.

Ehrenfest dynamics↗
DOE OSTI2025

Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H 2 chemisorption on Si(001) surfaces

The nuclear–electronic orbital (NEO) method provides a powerful computational framework for incorporating nuclear quantum effects (NQE) in electronic structure calculations beyond the Born–Oppenheimer approximation. By incorporating additional constraints to the position operator on quantum particles like protons, the NEO method enables calculation of effective potential that accounts for NQE. Here, in this work, we present a new constrained NEO (cNEO) formulation for density functional theory (cNEO-DFT) calculations in the context of extended periodic systems. Using the nudged elastic band method, we discuss an application of the cNEO-DFT approach to studying the adsorption of a hydrogen molecule on the Si(001) surfaces. The calculation shows how NQE impacts the reaction energetics. The proton density changes are computed along the reaction pathways. This work demonstrates the capability of the new cNEO-DFT method to study a wide range of chemical processes, such as surface reactions where the quantum nature of light atoms like protons is non-negligible.

Chemical processes↗
DOE OSTI2021

Bulk dissipation in the quantum anomalous Hall effect

Even at the lowest accessible temperatures, measurements of the quantum anomalous Hall (QAH) effect have indicated the presence of parasitic dissipative conduction channels. There is no consensus whether parasitic conduction is related to processes in the bulk or along the edges. Here, we approach this problem by comparing transport measurements of Hall bar and Corbino geometry devices fabricated from Cr-doped (BiSb) 2 Te 3 . We identify bulk conduction as the dominant source of dissipation at all values of temperature and in-plane electric field. Furthermore, we observe identical breakdown phenomenology in both geometries, indicating that breakdown of the QAH phase is a bulk process. The methodology developed in this study could be used to identify dissipative conduction mechanisms in new QAH materials, ultimately guiding material development towards realization of the QAH effect at higher temperatures

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simultaneous Optimization of Nuclear–Electronic Orbitals

Accurate modeling of important nuclear quantum effects, such as nuclear delocalization, zero-point energy, and tunneling, as well as non-Born-Oppenheimer effects, requires treatment of both nuclei and electrons quantum mechanically. The nuclear–electronic orbital (NEO) method provides an elegant framework to treat specified nuclei, typically protons, on the same level as the electrons. In conventional electronic structure theory, finding a converged ground state can be a computationally demanding task; converging NEO wavefunctions, due to their coupled electronic and nuclear nature, is even more demanding. Herein, we present an efficient simultaneous optimization method that uses the direct inversion in the iterative subspace method to simultaneously converge wavefunctions for both the electrons and quantum nuclei. In conclusion, benchmark studies show that the simultaneous optimization method can significantly reduce the computational cost compared to the conventional stepwise method for optimizing NEO wavefunctions for multicomponent systems.

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

X-ray Parametric Down Conversion at an XFEL

Understanding and harnessing X-ray quantum effects could open new frontiers in imaging and quantum optics. In this study, we measured the process of X-ray Parametric Down Conversion, where a single high-energy X-ray photon splits into two lower-energy photons. Using the SACLA X-ray Free Electron Laser in Japan at 9.83 keV, we found clear evidence that pairs of photons were produced along the energy-angle relationship that conserved both energy and momentum, as predicted for down-conversion, and consistent with quantum entanglement of X-ray photons. By matching specific photon pairs for energy and momentum conservation, we observe a signal rate of 1,250 pairs per hour, confirming that correlated photon pairs can be generated and observed in the absence of explicit time correlations. Our results show that with further refinement, the number of entangled photons produced per laser pulse could increase by an order of magnitude. This paves the way for demonstrating quantum-enhanced X-ray imaging, and confirmation of X-ray photon entanglement.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Recent progress of MnBi 2 Te 4 epitaxial thin films as a platform for realising the quantum anomalous Hall effect

Since the first realisation of the quantum anomalous Hall effect (QAHE) in a dilute magnetic-doped topological insulator thin film in 2013, the quantisation temperature has been limited to less than 1 K due to magnetic disorder in dilute magnetic systems. With magnetic moments ordered into the crystal lattice, the intrinsic magnetic topological insulator MnBi 2 Te 4 has the potential to eliminate or significantly reduce magnetic disorder and improve the quantisation temperature. Surprisingly, to date, the QAHE has yet to be observed in molecular beam epitaxy (MBE)-grown MnBi 2 Te 4 thin films at zero magnetic field, and what leads to the difficulty in quantisation is still an active research area. Although bulk MnBi 2 Te 4 and exfoliated flakes have been well studied, revealing both the QAHE and axion insulator phases, experimental progress on MBE thin films has been slower. Furthermore, understanding how the breakdown of the QAHE occurs in MnBi 2 Te 4 thin films and finding solutions that will enable mass-produced millimetre-size QAHE devices operating at elevated temperatures are required. In this mini-review, we will summarise recent studies on the electronic and magnetic properties of MBE MnBi 2 Te 4 thin films and discuss mechanisms that could explain the failure of the QAHE from the aspects of defects, electronic structure, magnetic order, and consequences of their delicate interplay. Finally, we propose several strategies for realising the QAHE at elevated temperatures in MnBi 2 Te 4 thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Nuclear quantum effects (NQEs) are known to impact a number of features associated with chemical reactivity and physicochemical properties, particularly for light atoms and at low temperatures. In the imaginary time path integral formalism, each atom is mapped onto a “ring polymer” whose spread is related to the quantum mechanical uncertainty in the particle’s position, i.e., its thermal wavelength. A number of metrics have previously been used to investigate and characterize this spread and explain effects arising from quantum delocalization, zero-point energy, and tunneling. Many of these shape metrics consider just the instantaneous structure of the ring polymers. However, given the significant interest in methods such as centroid molecular dynamics and ring polymer molecular dynamics that link the molecular dynamics of these ring polymers to real time properties, there exists significant opportunity to exploit metrics that also allow for the study of the fluctuations of the atom delocalization in time. Here we consider the ring polymer delocalization from the perspective of computational topology, specifically persistent homology, which describes the 3-dimensional arrangement of point cloud data, (i.e. atomic positions). We employ the Betti sequence probability distribution to define the ensemble of shapes adopted by the ring polymer. The Wasserstein distances of Betti sequences adjacent in time are used to characterize fluctuations in shape, where the Fourier transform and associated principal components provides added information differentiating atoms with different NQEs based on their dynamic properties. We demonstrate this methodology on two representative systems, a glassy system consisting of two atom types with dramatically different de Broglie thermal wavelengths, and ab initio molecular dynamics simulation of an aqueous 4 M HCl solution where the H-atoms are differentiated based on their participation in proton transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Quantum fate of the Choptuik naked singularity

Classical critical collapse provides a dynamical route from smooth initial data to a naked singularity, representing a sharper violation of predictability than ordinary black hole singularities. We argue that this distinction is erased by quantum backreaction. Building on the semiclassical interior analysis, where quantum self-energy of the collapsing matter generates a universal growing mode and a finite mass gap, we study the exterior naked singularity region that determines global visibility in the Einstein-scalar system. We analyze controlled exterior models in both $2+1$ and $3+1$ dimensions. In the former, smooth matching and physical boundary conditions analytically select a vacuum polarization state, whose backreaction cloaks the classically naked region by a quantum trapped branch. In the latter, numerical horizon tracing shows that near a quantum-shifted threshold the exterior develops finite-mass marginally trapped surfaces rather than a zero-mass naked endpoint. These results suggest a global quantum picture in which the Choptuik naked singularity shares the fate of an ordinary black hole singularity: quantum effects push the putative Cauchy horizon behind a quantum-generated horizon, thereby reducing the loss of predictability to the standard black hole evaporation problem.

FOS: Physical sciences↗