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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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We briefly overview the historical controversy around Standard Model predictions of ε '/ε and clarify the underlying physics. A full update of this important observable is presented, with all known short- and long-distance contributions, including isospin-breaking corrections. The current Standard Model prediction, Re(ε '/ε) = (14 ± 5) centerdot 10 –4 [1, 2], is in excellent agreement with the experimentally measured value.
Laser induced electronic excitations that spontaneously emit photons and decay directly to the initial ground state (“optical cycling transitions”) are used in quantum information and precision measurement for state initialization and readout. To extend this primarily atomic technique to large, organic compounds, we theoretically investigate optical cycling of alkaline earth phenoxides and their functionalized derivatives. We find that optical cycle leakage due to wave function mismatch is low in these species, and can be further suppressed by using chemical substitution to boost the electron-withdrawing strength of the aromatic molecular ligand through resonance and induction effects. This provides a straightforward way to use chemical functional groups to construct optical cycling moieties for laser cooling, state preparation, and quantum measurement.
Some collective excitations of an ensemble of closely spaced (two-level) atoms can be characterised by extremely low rates of radiation decay, which is of considerable interest for storing quantum information. Such (dark) states are realised, for example, in planar geometry when atoms are located at the nodes of a regular polygon. However, the decay rate of such excitations increases markedly when the geometry deviates from ideal. Using the example of small deformation of a square in a rhombus, we show that an increase in the decay rate of the dark state due to symmetry breaking can be compensated for by adjusting the transition frequency of some atoms exposed to external laser radiation. (paper)
A population transfer from the upper level of the clock transition in thulium atoms to the ground level is demonstrated by using radiation with a wavelength of 402 nm. The method for detecting the clock transition excitation that is not affected by technical fluctuations of the number of atoms in an optical lattice is investigated. The hyperfine splitting of the |4f{sup 12}({sup 3}F{sub 2})5d{sub 5/2} 6s{sup 2}; J = 7/2〉 level in the thulium atom is measured to be 1480(9) MHz. The suggested method for population transfer can be applied to both the hyperfine components of the clock transition intended for compensating Zeeman effect in a thulium optical clock. (paper)
How enzymes achieve their enormous rate enhancements remains a central question in biology, and our understanding to date has impacted drug development, influenced enzyme design, and deepened our appreciation of evolutionary processes. While enzymes position catalytic and reactant groups in active sites, physics requires that atoms undergo constant motion. Numerous proposals have invoked positioning or motions as central for enzyme function, but a scarcity of experimental data has limited our understanding of positioning and motion, their relative importance, and their changes through the enzyme’s reaction cycle. To examine positioning and motions and test catalytic proposals, we collected “room temperature” X-ray crystallography data for Pseudomonas putida ketosteroid isomerase (KSI), and we obtained conformational ensembles for this and a homologous KSI from multiple PDB crystal structures. Here, ensemble analyses indicated limited change through KSI’s reaction cycle. Active site positioning was on the 1- to 1.5-Å scale, and was not exceptional compared to noncatalytic groups. The KSI ensembles provided evidence against catalytic proposals invoking oxyanion hole geometric discrimination between the ground state and transition state or highly precise general base positioning. Instead, increasing or decreasing positioning of KSI’s general base reduced catalysis, suggesting optimized Ångstrom-scale conformational heterogeneity that allows KSI to efficiently catalyze multiple reaction steps. Ensemble analyses of surrounding groups for WT and mutant KSIs provided insights into the forces and interactions that allow and limit active-site motions. Most generally, this ensemble perspective extends traditional structure–function relationships, providing the basis for a new era of “ensemble–function” interrogation of enzymes.
Calculations of ionization and electron-capture cross sections in ion-atom collisions usually require solving the Schrödinger equation governing the collision system by expanding the total scattering wave function in a basis of target- and projectile-centered pseudostates. This approach leads to the two-center close-coupling equations which in some cases may become ill-conditioned due to the non-orthogonality of the underlying combined basis. Here we develop a technique which allows to accurately extract the necessary collision information, including that for the rearrangement channels, from the computationally more convenient one-center close-coupling equations which are built from only target-centered pseudostates. The robustness of the method is demonstrated by considering the proton-hydrogen scattering problem across a wide incident energy range. The developed method is then applied to study proton scattering on multielectron target of lithium. Here, the obtained results for the 2s → 2p excitation and the total electron-capture cross sections are in good agreement with corresponding experimental data. It is concluded that the presented technique could be a simpler alternative when integrated cross sections are required.
Abstract This is the first of two articles (Part I and Part II) that presents the results of the new atomic mass evaluation, AME2020. It includes complete information on the experimental input data that were used to derive the tables of recommended values which are given in Part II. This article describes the evaluation philosophy and procedures that were implemented in the selection of specific nuclear reaction, decay and mass-spectrometric data which were used in a least-squares fit adjustment in order to determine the recommended mass values and their uncertainties. All input data, including both the accepted and rejected ones, are tabulated and compared with the adjusted values obtained from the least-squares fit analysis. Differences with the previous AME2016 evaluation are discussed and specific examples are presented for several nuclides that may be of interest to AME users.
Chemical and conformational changes underlie the functional cycles of proteins. Comparative crystallography can reveal these changes over time, over ligands, and over chemical and physical perturbations in atomic detail. A key difficulty, however, is that the resulting observations must be placed on the same scale by correcting for experimental factors. We recently introduced a Bayesian framework for correcting (scaling) X-ray diffraction data by combining deep learning with statistical priors informed by crystallographic theory. To scale comparative crystallography data, we here combine this framework with a multivariate statistical theory of comparative crystallography. By doing so, we find strong improvements in the detection of protein dynamics, element-specific anomalous signal, and the binding of drug fragments.
Quantum computers potentially have an exponential advantage over classical computers for the quantum simulation of many-fermion quantum systems. Nonetheless, fermions are more expensive to simulate than bosons due to the fermionic encoding—a mapping by which the qubits are encoded with fermion statistics. Here we generalize the contracted quantum eigensolver (CQE) to avoid fermionic encoding of the wave function. In contrast to the variational quantum eigensolver, the CQE solves for a many-fermion stationary state by minimizing the contraction (projection) of the Schrödinger equation onto two fermions. We avoid fermionic encoding of the wave function by contracting the Schrödinger equation onto an unencoded pair of particles. Solution of the resulting contracted equation by a series of unencoded two-body exponential transformations generates an unencoded wave function from which the energy and two-fermion reduced density matrix (2-RDM) can be computed. We apply the unencoded and the encoded CQE algorithms to the hydrogen fluoride molecule, the dissociation of oxygen O 2 , and a series of hydrogen chains. Both algorithms show comparable convergence towards the exact ground-state energies and 2-RDMs, but the unencoded algorithm has computational advantages in terms of state preparation and tomography.
Coupled angular-momentum eigenstates are widely used in atomic and nuclear physics calculations and are building blocks for spin networks and the Schur transform. To combine two angular momenta J 1 and J 2 , forming eigenstates of their total angular momentum J=J 1 +J 2 , we develop a quantum-walk scheme that does not require inputting O(j 3 ) nonzero Clebsch–Gordan (CG) coefficients classically. In fact, our scheme may be regarded as a unitary method for computing CG coefficients on quantum computers with a typical complexity of O(j) and a worst-case complexity of O(j 3 ). Equivalently, our scheme provides decompositions of the dense CG unitary into sparser unitary operations. Our scheme prepares angular-momentum eigenstates using a sequence of Hamiltonians to move an initial state deterministically to desired final states, which are usually highly entangled states in the computational basis. In contrast with usual quantum walks, whose Hamiltonians are prescribed, we engineer the Hamiltonians in su(2)×su(2), which are inspired by, but different from, Hamiltonians that govern magnetic resonances and dipole interactions. To achieve a deterministic preparation of both ket and bra states, we use projection and destructive interference to double pinch the quantum walks, such that each step is a unit-probability population transfer within a two-level system. We test our state preparation scheme on classical computers, reproducing tables of CG coefficients. Finally, we also implement small test problems on current quantum hardware.
Rydberg-assisted atomic electrometry using alkali-metal atoms contained inside a vacuum environment for detecting external electric fields at frequencies below a few kilohertz has been quite challenging due to the low-frequency electric-field-screening effect that is caused by the alkali-metal atoms adsorbed on the inner surface of the container. In this work, we report a very slow electric-field-screening phenomenon with a timescale up to the order of seconds on a rubidium-vapor cell that is made of monocrystalline sapphire. Furthermore, using this sapphire rubidium-vapor cell with an optically induced, internal bias electric field, we demonstrate vapor-cell-based, low-frequency atomic electrometry that responds to the electric field strength linearly. Limited by the given experimental conditions, this demonstrated atomic electrometer uses an active volume of 11 mm 3 and delivers a spectral noise floor of around 0.34 mV/m √Hz and a 3-dB low cutoff frequency of around 770 Hz inside the vapor cell. This work investigates a regime of vapor-cell-basedatomic electrometry that was seldom studied before, which may enable more applications that use atomicelectric-field-sensing technology.
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Estimating a quantum phase is a necessary task in a wide range of fields of quantum science. To accomplish this task, two well-known methods have been developed in distinct contexts, namely, Ramsey interferometry (RI) in atomic and molecular physics and quantum phase estimation (QPE) in quantum computing. We demonstrate that these canonical examples are instances of a larger class of phase estimation protocols, which we call reductive quantum phase estimation (RQPE) circuits. Here, we present an explicit algorithm that allows one to create an RQPE circuit. This circuit distinguishes an arbitrary set of phases with a smaller number of qubits and unitary applications, thereby solving a general class of quantum hypothesis testing to which RI and QPE belong. We further demonstrate a tradeoff between measurement precision and phase distinguishability, which allows one to tune the circuit to be optimal for a specific application. Published by the American Physical Society 2024
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SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) is a comprehensive data visualization and analysis application focused on working with COLTRIMS (COLd Target Recoil Ion Momentum Spectroscopy) data, which is used in atomic and molecular physics experiments. The application offers several powerful features: - Data uploading and processing capabilities for COLTRIMS files - Multiple visualization methods using UMAP (Uniform Manifold Approximation and Projection) for dimensionality reduction - Interactive selection of data points across multiple views - Feature engineering through various methods: - Manual feature selection from calculated physics parameters - Deep autoencoder for dimension reduction - Genetic programming for discovering meaningful features - Mutual information-based feature selection - Multiple clustering approaches (DBSCAN, KMeans, Agglomerative) - Quality metrics for evaluating clustering results - Export capabilities for selections and generated features
X-ray Free Electron Lasers (X-FELs) operate in a wide range of lasing configurations for a broad variety of scientific applications at ultrafast time-scales such as structural biology, materials science, and atomic and molecular physics. Shot-by-shot characterization of the X-FEL pulses is crucial for analysis of many experiments as well as tuning the X-FEL performance. However, for the weak pulses found in advanced configurations, e.g. those needed for coherent, two-pulse studies of quantum materials, there is no current method for reliably resolving pulse profiles. Here we show that a physics-based U-net model can reconstruct the individual pulse power profiles for sub-picosecond pulse separation without the need for simulations. Using experimental data from weak X-FEL pulse pairs, we demonstrate we can learn the pulse characteristics on a shot-by-shot basis when conventional methods fail.