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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Artificial intelligence “sees” split electrons

Chemical bonds between atoms are stabilized by the exchange-correlation (xc) energy, a quantum-mechanical effect in which “social distancing” by electrons lowers their electrostatic repulsion energy. Kohn-Sham density functional theory (DFT) states that the electron density determines this xc energy, but the density functional must be approximated. Furthermore, this is usually done by satisfying exact constraints of the exact functional (making the approximation predictive), by fitting to data (making it interpolative), or both. Two exact constraints—the ensemble-based piecewise linear variation of the total energy with respect to fractional electron number and fractional electron z-component of spin —require hard-to-control nonlocality. On page 1385 of this issue, Kirkpatrick et al. have taken a big step toward more accurate predictions for chemistry through the machine learning of molecular data plus the fractional charge and spin constraints, expressed as data that a machine can learn.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Splitting phonons: Building a platform for linear mechanical quantum computing

Linear optical quantum computing provides a desirable approach to quantum computing, with only a short list of required computational elements. The similarity between photons and phonons points to the interesting potential for linear mechanical quantum computing using phonons in place of photons. Although single-phonon sources and detectors have been demonstrated, a phononic beam splitter element remains an outstanding requirement. Here we demonstrate such an element, using two superconducting qubits to fully characterize a beam splitter with single phonons. We further use the beam splitter to demonstrate two-phonon interference, a requirement for two-qubit gates in linear computing. In conclusion, this advances a new solid-state system for implementing linear quantum computing, further providing straightforward conversion between itinerant phonons and superconducting qubits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Oxygen Generation via Water Splitting by a Novel Biogenic Metal Ion-Binding Compound

The discovery that MB will couple the oxidation of H 2 O to metal ion reduction and the release of O 2 suggests that methanotrophs expressing MB may be able to maintain their activity under hypoxic/anoxic conditions through the “self-generation” of dioxygen required for the initial oxidation of methane to methanol. Such an ability may be an important factor in enabling methanotrophs to not only colonize the oxic-anoxic interface where methane concentrations are highest but also tolerate significant temporal fluctuations of this interface.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Two-particle multiplets splitting as a guideline in nucleon pairing estimations

The ground state multiplet structure for nuclei over the wide range of mass number A was calculated in δ-approximation and different mass relations for pairing energy were analysed in this work. Correlation between the calculated multiplet structure and experimental data offers a guideline in deciding between mass relations for nucleon pairing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Static and Dynamic Contributions to the Splitting of the Eu{sup 2+} Ground State in SrMoO{sub 4}

The EPR spectrum of an Eu{sup 2+} impurity center in a SrMoO{sub 4} single crystal in the temperature range T = 1.8, 111–300 K has been studied, and the temperature changes in the spin Hamiltonian parameters describing the EPR spectrum of odd europium isotopes have been determined. It is shown that small temperature changes in the diagonal parameters of the spin Hamiltonian (for odd Eu{sup 2+} isotopes) b{sub 2}{sup 0}(T) = b{sub 2}(F) + b{sub 2}(L) and P{sub 2}{sup 0}(T) = P{sub 2}(F) + P{sub 2}(L) are explained by the compensation of spin–phonon contributions b{sub 2}(F) and P{sub 2}(F) by the contributions of the lattice thermal expansion b{sub 2}(L) and P{sub 2}(L). The quantities b{sub 2}(L) and P{sub 2}(L) that are dependent on the static lattice parameters at a given temperature, are estimated in terms of the superposition Newman model. Then, the spin–phonon b{sub 2}(F) and P{sub 2}(F) contributions determined by the lattice ion vibrations are separated. An analysis shows that b{sub 2}{sup 0}(F) and P{sub 2}{sup 0}(F) > 0, b{sub 2}(L) and P{sub 2}(L) < 0, and the temperature behavior of the spin–phonon contribution is well described by G. Pfister’s model of local vibrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Split in phase singularities of an optical vortex by off-axis diffraction through a simple circular aperture

Here, diffraction patterns of an optical vortex through several shaped apertures reveal its topological charge. In this letter, we theoretically and experimentally show that diffraction of a Laguerre Gaussian beam through a circular aperture at an off-axis position can be used to determine the magnitude and sign of the topological charge. To our knowledge, this is the first time that a simple circular aperture has been used to detect orbital angular momentum of an incident optical vortex.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Observation of spin‑wave altermagnetic splitting in MnF2

-Contents of the Data Repository: - Polarized neutron diffraction data acquired in the (HK0) scattering plane. - Inelastic neutron scattering (INS) data from both unpolarized and polarized measurements with an incident neutron energy of Ei =9 meV.- - Reduced multidimensional single-crystal datasets (MDE) and corresponding S(Q,ω) slices used to generate all figures presented in the manuscript. - Julia source code and supporting input files used for spin-wave calculations, model fitting, and simulation of neutron scattering intensity maps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗