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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Atmospheric Transmission Spectroscopy of Hot Jupiter KELT-10b using Synthetic Telluric Correction Software

High-resolution spectroscopic visible data were obtained with the Ultraviolet and Visible Echelle Spectrograph on the Very Large Telescope. Our goal was to analyze the data in an effort to detect the presence of sodium in the atmosphere of hot Jupiter exoplanet KELT-10b, as well as characterize the orbit of the planet via the Rossiter-McLaughlin effect. Eighty spectra were collected during a single transit of KELT-10b. After standard spectroscopic calibration using ESO-Reflex, the synthetic telluric modeling software molecfit was applied to remove terrestrial atmospheric effects, and to refine the wavelength calibration. Sodium is recognized by its characteristic absorption doublet located at 5895.924 and 5889.951 Å, which can be seen in the planet atmosphere transmission spectrum and through excess absorption during the transit. The radial velocity of the host star was analyzed by measuring the average shift of absorption features from spectrum to spectrum. Our results indicate a sodium detection in the planet transmission spectrum with a line contrast of 0.66% and 0.43% ± 0.09% for the sodium DII and DI lines, respectively. Excess absorption measurements agree to within one half combined standard deviation between the planet transmission spectrum (0.143% ± 0.020%, a 7σ detection) and during the time series (0.124% ± 0.034%, a 3.6σ detection) in a band 1.25 Å wide. The wavelength grid corrections provided by molecfit were insufficient to determine radial velocities and measure the Rossiter-McLaughlin effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

In this report we study beryllium dihydride (BeH2) and acetylene (C2H2) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixed-node DMC calculations that might appear with the use of effective core potentials (ECPs) or other nonlocal operators. This is especially relevant for the recently introduced correlation consistent ECPs (ccECPs) for 2s2p elements. Corresponding ccECPs exhibit deeper potential functions due to higher fidelity to all-electron counterparts, which could lead to larger local energy fluctuations. We point out that the difficulties stem from issues that are straightforward to address by upgrades of basis sets, use of T-moves for nonlocal terms, inclusion of a few configurations into the trial function and similar. The resulting accuracy corresponds to the ccECP target (chemical accuracy) and it is in consistent agreement with independent correlated calculations. Further possibilities for upgrading the reliability of the DMC algorithm and considerations for better adapted and more robust Jastrow factors are discussed as well.

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

Topological Interface between Pfaffian and Anti-Pfaffian Order in $\textit{ν}$ = 5/2 Quantum Hall Effect

A recent thermal Hall experiment triggered renewed interest in the problem of $\textit{ν}$ = 5/2 quantum Hall effect, which motivated novel interpretations based on the formation of mesoscopic puddles made of Pfaffian and anti-Pfaffian topological orders. Here, we study an interface between the Pfaffian and anti-Pfaffian states, which may play crucial roles in thermal transport, by means of state-of-the-art, density-matrix renormalization group simulations. We demonstrate that an intrinsic electric dipole moment emerges at the interface, similar to the “$\textit{p–n}$” junction sandwiched between $\textit{N}$-type and $\textit{P}$-type semiconductor. Importantly, in this work we elucidate the topological origin of this dipole moment, whose formation is to counterbalance the mismatch of guiding-center Hall viscosity of bulk Pfaffian and anti-Pfaffian states. In addition, these results imply that the formation of a dipole moment could be helpful to stabilize the puddles made of Pfaffian and anti-Pfaffian states in experimental conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Tunable quantum anomalous Hall effects in ferromagnetic van der Waals heterostructures

ABSTRACT The quantum anomalous Hall effect (QAHE) has unique advantages in topotronic applications, but it is still challenging to realize the QAHE with tunable magnetic and topological properties for building functional devices. Through systematic first-principles calculations, we predict that the in-plane magnetization induced QAHE with Chern numbers C = ±1 and the out-of-plane magnetization induced QAHE with high Chern numbers C = ±3 can be realized in a single material candidate, which is composed of van der Waals (vdW) coupled Bi and MnBi2Te4 monolayers. The switching between different phases of QAHE can be controlled in multiple ways, such as applying strain or (weak) magnetic field or twisting the vdW materials. The prediction of an experimentally available material system hosting robust, highly tunable QAHE will stimulate great research interest in the field. Our work opens a new avenue for the realization of tunable QAHE and provides a practical material platform for the development of topological electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics

Accurate simulations of many chemical processes require the inclusion of both nuclear quantum effects and a solvent environment. The nuclear–electronic orbital (NEO) approach, which treats electrons and select nuclei quantum mechanically on the same level, combined with a polarizable continuum model (PCM) for the solvent environment, addresses this challenge in a computationally practical manner. In this work, the NEO-PCM approach is extended beyond the IEF-PCM (integral equation formalism PCM) and C-PCM (conductor PCM) approaches to the SS(V)PE (surface and simulation of volume polarization for electrostatics) and ddCOSMO (domain decomposed conductor-like screening model) approaches. IEF-PCM, SS(V)PE, C-PCM, and ddCOSMO all exhibit similar solvation energies as well as comparable nuclear polarization within the NEO framework. The calculations show that the nuclear density does not leak out of the molecular cavity because it is much more localized than the electronic density. Finally, the polarization of quantized protons is analyzed in both continuum solvent and explicit solvent environments described by the polarizable MB-pol model, illustrating the impact of specific hydrogen-bonding interactions captured only by explicit solvation. Furthermore, these calculations highlight the relationship among solvation formalism, nuclear polarization, and energetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The electron affinity of astatine

One of the most important properties influencing the chemical behavior of an element is the electron affinity (EA). Among the remaining elements with unknown EA is astatine, where one of its isotopes, 211 At, is remarkably well suited for targeted radionuclide therapy of cancer. With the At - anion being involved in many aspects of current astatine labeling protocols, the knowledge of the electron affinity of this element is of prime importance. Here we report the measured value of the EA of astatine to be 2.41578(7) eV. This result is compared to state-of-the-art relativistic quantum mechanical calculations that incorporate both the Breit and the quantum electrodynamics (QED) corrections and the electron–electron correlation effects on the highest level that can be currently achieved for many-electron systems. The developed technique of laser-photo detachment spectroscopy of radioisotopes opens the path for future EA measurements of other radioelements such as polonium, and eventually super-heavy elements.

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

Ballistic Frenkel-exciton gate with a high on-off ratio

Here it is shown that the exciton interactions within organic dye aggregates, as modeled by the Frenkel Hamiltonian, enable the construction of an on/off switchable exciton gate. In this construction, a single exciton residing on a controlling gate molecule may pass or inhibit the ballistic propagation of an exciton in a proximal gate channel consisting of an array of dye molecules. High on-off ratios in excess of 102 can be achieved through the use of static difference dipole-dipole interactions between the gate and the gate channel which effectively creates a switchable Bragg grating. The gate channel and controlling gate molecule exhibit entanglement with the quantum mechanical superposition of the presence and absence of exciton occupation on the gate molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Radiation Response of Low Dimensional Carbon Systems

The project is aimed at understanding the fundamentals of radiation response of low dimensional carbon systems and irradiation-induced mechanical property changes, with a focus on the unique phenomena caused by their geometry, boundary, and quantum size effects. In comparison with their bulk counterparts (graphite), radiation responses of low-dimensional carbon systems are substantially different. The differences exist at almost every stage of defect development, namely, displacement creation, damage cascade, thermal spike formation defect recombination, defect clustering, and structural reconstruction. Many traditional concepts in ion-solid interaction theory do not apply at the nanoscale or require substantial modification. Through this project, we systematically studied various aspects of radiation damage development in graphene, carbon nanotubes (CNTs), and graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Multi-Qubit Quantum Gate Using the Zeno Effect

The Zeno effect, in which repeated observation freezes the dynamics of a quantum system, stands as an iconic oddity of quantum mechanics. When a measurement is unable to distinguish between states in a subspace, the dynamics within that subspace can be profoundly altered, leading to non-trivial behavior. Here we show that such a measurement can turn a non-interacting system with only single-qubit control into a two- or multi-qubit entangling gate, which we call a Zeno gate. The gate works by imparting a geometric phase on the system, conditioned on it lying within a particular nonlocal subspace. We derive simple closed-form expressions for the gate fidelity under a number of non-idealities and show that the gate is viable for implementation in circuit and cavity QED systems. More specifically, we illustrate the functioning of the gate via dispersive readout in both the Markovian and non-Markovian readout regimes, and derive conditions for longitudinal readout to ideally realize the gate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

A study pertaining to a very low temperature hydrogen maser feasibility

Very low temperature atomic hydrogen masers were developed. The advantages over room temperature hydrogen masers include higher radiated power due to the higher beam intensities possible using low temperature techniques and the much smaller electron spin flip cross section at low temperatures, lower cavity and amplifier noise temperatures, increased stability against mechanical creep at low temperatures, and opportunities to extend H atom collision studies to low temperatures, where quantum effects and details of the interatomic potentials are much more important.

Crampton, S. B.↗
NASA NTRS2000

Hierarchical Statistical 3D ' Atomistic' Simulation of Decanano MOSFETs: Drift-Diffusion, Hydrodynamic and Quantum Mechanical Approaches

When MOSFETs are scaled to deep submicron dimensions the discreteness and randomness of the dopant charges in the channel region introduces significant fluctuations in the device characteristics. This effect, predicted 20 year ago, has been confirmed experimentally and in simulation studies. The impact of the fluctuations on the functionality, yield, and reliability of the corresponding systems shifts the paradigm of the numerical device simulation. It becomes insufficient to simulate only one device representing one macroscopical design in a continuous charge approximation. An ensemble of macroscopically identical but microscopically different devices has to be characterized by simulation of statistically significant samples. The aims of the numerical simulations shift from predicting the characteristics of a single device with continuous doping towards estimating the mean values and the standard deviations of basic design parameters such as threshold voltage, subthreshold slope, transconductance, drive current, etc. for the whole ensemble of 'atomistically' different devices in the system. It has to be pointed out that even the mean values obtained from 'atomistic' simulations are not identical to the values obtained from continuous doping simulations. In this paper we present a hierarchical approach to the 'atomistic' simulation of aggressively scaled decanano MOSFETs. A full scale 3D drift-diffusion'atomostic' simulation approach is first described and used for verification of the more economical, but also more restricted, options. To reduce the processor time and memory requirements at high drain voltage we have developed a self-consistent option based on a thin slab solution of the current continuity equation only in the channel region. This is coupled to the Poisson's equation solution in the whole simulation domain in the Gummel iteration cycles. The accuracy of this approach is investigated in comparison with the full self-consistent solution. At low drain voltage only single solution of the nonlinear Poisson equation is sufficient to extract the current with satisfactory accuracy. A pilot version of a hydrodynamic 'atomistic' simulator has been developed in order to study the effect of the nonequilibrium, non local transport in decanano MOSFETs on the random dopant induced current fluctuations. For the first time we have also applied the density gradient approach in 3D to investigate the effect of the quantum confinement on the threshold voltage fluctuations. The developed 'atomistic' simulation techniques have been applied to study various fluctuation resistant MOSFET architectures including epitaxial and delta doped devices.

Asenov, Asen↗
DOE OSTI2024

The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems

The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a two-level hierarchical parallelism. The accuracy of the EFMO method is partly attributed to the accurate and robust intermolecular interaction prediction between distant fragments, in particular, the many-body polarization and dispersion effects, which require the generation of static and dynamic polarizability tensors by solving the coupled perturbed Hartree–Fock (CPHF) and time-dependent HF (TDHF) equations, respectively. Solving the CPHF and TDHF equations is the main EFMO computational bottleneck due to the inefficient (serial) and I/O-intensive implementation of the CPHF and TDHF solvers. In this work, the efficiency and scalability of the EFMO method are significantly improved with a new CPU memory-based implementation for solving the CPHF and TDHF equations that are parallelized by either message passing interface (MPI) or hybrid MPI/OpenMP. Here, the accuracy of the EFMO method is demonstrated for both covalently bonded systems and noncovalently bound molecular clusters by systematically examining the effects of basis sets and a key distance-related cutoff parameter, R cut . R cut determines whether a fragment pair (dimer) is treated by the chosen ab initio method or calculated using the effective fragment potential (EFP) method (separated dimers). Decreasing the value of Rcut increases the number of separated (EFP) dimers, thereby decreasing the computational effort. It is demonstrated that excellent accuracy (<1 kcal/mol error per fragment) can be achieved when using a sufficiently large basis set with diffuse functions coupled with a small R cut value. With the new parallel implementation, the total EFMO wall time is substantially reduced, especially with a high number of MPI ranks. Given a sufficient workload, nearly ideal strong scaling is achieved for the CPHF and TDHF parts of the calculation. For the first time, EFMO calculations with the inclusion of long-range polarization and dispersion interactions on a hydrated mesoporous silica nanoparticle with explicit water solvent molecules (more than 15k atoms) are achieved on a massively parallel supercomputer using nearly 1000 physical nodes. In addition, EFMO calculations on the carbinolamine formation step of an amine-catalyzed aldol reaction at the nanoscale with explicit solvent effects are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Experimental transition probabilities and Stark-broadening parameters of neutral and single ionized tin

Strengths and Stark-effect widths of the Sn I and Sn II lines prominent between 3200 and 7900 A are measured with a spectroscopic shock tube. Absolute strengths of 17 ionic lines are obtained with estimated (22-50)% accuracy and conform to appropriate quantum-mechanical sum rules. Relative transition probabilities for nine prominent neutral tin lines, normalized to radiative-lifetime data, are compared with other experiments and theoretical predictions. Parameters for Stark-effect broadening are measured over a range of plasma electron densities. Broadening data (with accuracies of 15-35%) for one neutral and ten ionic lines of tin are compared to theoretical predictions.

Miller, M. H.↗
DOE OSTI2025

Plumbene: a comprehensive review of theoretical and experimental advances

Plumbene, a two-dimensional (2D) material consisting of a single layer of lead (Pb) atoms in a honeycomb lattice, stands as a pioneering addition to the elemental 2D material family. Here, this comprehensive review encapsulates the theoretical predictions and experimental advancements that underscore its potential. With properties shaped by significant spin-orbit coupling and structural buckling, plumbene offers a playground for phenomena like the quantum spin Hall effect, superconductivity, and topological phase transitions. Despite promising theoretical insights, experimental realization has encountered challenges, primarily due to high reactivity of Pb and the need for precise fabrication conditions. This paper critically examines the electronic, thermal, mechanical, and topological attributes of plumbene, alongside synthesis methods, functionalization techniques, and substrate effects. It further proposes directions for addressing synthesis challenges and integrating plumbene into advanced technologies, particularly in electronic, spintronic, and quantum computing applications. This review aims to bridge the gap between theoretical potential and experimental progress, fostering a deeper understanding of this intriguing material.

2D materials↗
DOE OSTI2024

Detecting single gravitons with quantum sensing

The quantization of gravity is widely believed to result in gravitons – particles of discrete energy that form gravitational waves. But their detection has so far been considered impossible. Here we show that signatures of single graviton exchange can be observed in laboratory experiments. We show that stimulated and spontaneous single-graviton processes can become relevant for massive quantum acoustic resonators and that stimulated absorption can be resolved through continuous sensing of quantum jumps. We analyze the feasibility of observing the exchange of single energy quanta between matter and gravitational waves. Our results show that single graviton signatures are within reach of experiments. In analogy to the discovery of the photo-electric effect for photons, such signatures can provide the first experimental clue of the quantization of gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Resilience of the surface code to error bursts

Quantum error correction works effectively only if the error rate of gate operations is sufficiently low. However, some rare physical mechanisms can cause a temporary increase in the error rate that affects many qubits; examples include ionizing radiation in superconducting hardware and large deviations in the global control of atomic systems. We refer to such rare transient spikes in the gate error rate as error bursts. In this work, we investigate the resilience of the rotated surface code to generic error bursts. We assume that, after appropriate mitigation strategies, the spike in the error rate lasts for only a single syndrome-extraction cycle; we also assume that the enhanced error rate is uniform across the code block. Under these assumptions, and for a circuit-level depolarizing noise model, we perform Monte Carlo simulations to determine the regime in burst error rate and background error rate for which the memory time becomes arbitrarily long as the code block size grows. Our results indicate that suitable hardware mitigation methods combined with standard decoding methods may suffice to protect against transient error bursts in the rotated surface code.

Quantum error correction↗
DOE OSTI2021

Topological approach to electron correlations at fractional quantum Hall effect

Highlights: • Braids in 2D electron systems in magnetic field acquire a cyclotron metrics. • Commensurability of 2D braids with Wigner crystal of electrons leads to FQHE. • Homotopy invariants define the hierarchy of FQHE universal in all 2D Hall systems. • Composite fermions illustrate multiloop braids in the simplest homotopy case. • Correlations in FQHE reveal long-range quantum entanglement of all electrons. The classification of homotopy invariants in interacting multi-electron 2D systems at quantizing magnetic fields is presented, explaining the topologically protected correlations occurring at integer and fractional quantum Hall effects. The long-range quantum entanglement is essential for homotopy correlated phases in contrast to the binary entanglement for conventional phases with local order parameters. The classification of homotopy long-range correlated phases induced by the Coulomb interaction of electrons has been derived in terms of homotopy invariants, which are universal and robust against local disorder and single-particle crystal field, as illustrated by experimental observations in various materials with different microscopic structure, like GaAs 2DES, graphene monolayer and bilayer and in Chern topological insulators. The homotopy phases are demonstrated to be topologically protected and immune to single-particle perturbations, temperature chaos and variation of the electron interaction strength. The nonzero repulsive interaction between electrons is shown, however, to be essential for the definition of the homotopy invariants, which disappear in gaseous systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Failure of molecular dynamics to provide appropriate structures for quantum mechanical description of the aqueous chloride ion charge-transfer-to-solvent ultraviolet spectrum

The lowest band in the charge-transfer-to-solvent ultraviolet absorption spectrum of aqueous chloride ion is studied by experiment and computation. Interestingly, the experiments indicate that at concentrations up to at least 0.25 M, where calculations indicate ion pairing to be significant, there is no notable effect of ionic strength on the spectrum. The experimental spectra are fitted to aid comparison with computations. Classical molecular dynamic simulations are carried out on dilute aqueous Cl - , Na + , and NaCl, producing radial distribution functions in reasonable agreement with experiment and, for NaCl, clear evidence of ion pairing. Clusters are extracted from the simulations for quantum mechanical excited state calculations. Accurate ab initio coupled-cluster benchmark calculations on a small number of representative clusters are carried out and used to identify and validate an efficient protocol based on time-dependent density functional theory. The latter is used to carry out quantum mechanical calculations on thousands of clusters. The resulting computed spectrum is in excellent agreement with experiment for the peak position, with little influence from ion pairing, but is in qualitative disagreement on the width, being only about half as wide. It is concluded that simulation by classical molecular dynamics fails to provide an adequate variety of structures to explain the experimental CTTS spectrum of aqueous Cl - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗