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Ab initio calculations on the ground states of the alkali dimers, Na2, K2, and Rb2, and their anions are reported. The calculations employ large Gaussian basis sets and account for nearly all of the valence correlation energy. The calculated atomic electron affinities are within 0.02 eV of experiment and the calculated adiabatic electron affinities for Na2, K2, and Rb2 are, respectively, 0.470, 0.512, and 0.513 eV.
The ground-state potential curve and dipole-moment function of OF are calculated theoretically using the complete active-space self-consistent-field levels, externally contracted configuration-interaction levels, or multireference (singles plus doubles) configuration-interaction levels. Both an extended Gaussian basis set and a double-zeta-plus-polarization basis set were applied. The results are presented in extensive tables and graphs. Best results are achieved using a large Gaussian basis set and taking the valence-correlation energy into account. It is suggested that OF may best be detected by its laser-magnetic-resonance spectrum in the IR.
Full CI calculations are performed for Ne atom using Gaussian basis sets of up to triple-zeta plus double polarization quality. The total valence correlation energy through double, triple, quadruple and octuple excitations is compared for eight different basis sets. These results are expected to be an important benchmark for calibrating methods for estimating the importance of higher excitations.
Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbation theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare wih available beam scattering and pressure broadening data and to assess sensitivity of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50 percent, at least for the larger, more important rates.
A time-energy correlation method has been developed to determine the signature of a nonzero neutrino mass in a small sample of neutrinos detected from a distant source. The method is applied to the Kamiokande II (Hirata et al., 1987) and IMB (Bionta et al., 1987) observations of neutrino bursts from SN 1987A. Using the Kamiokande II data, the neutrino rest mass is estimated at 2.8 + 2.0, - 1.4 eV and the initial neutrino pulse is found to be less than 0.3 sec full width, followed by an emission tail lasting at least 10 sec.
The 'coupled cluster single, double, and triple' (CCSDT) excitation model has been used to ascertain electron correlation energies for 14 different molecules representing a variety of chemical bonds, in conjunction with several methods of this type 'CCSDT-x', which include only an approximate treatment of connected triple excitations; these methods encompass CCSDT-1a, -1b, -2, -3, and -4, as well as the novel CCSD(T). While all methods treat the effects of connected triple excitations iteratively, CCSD(T) approaches then perturbationally. For the 14 molecules considered, the CCSD(T) method's average error relative to CCSDT is substantially lower than any of the CCSDT-x methods.
An account is given of the methods and results of X-ray testing for the grazing-incidence optics of the F/5.73 Wolter Type I telescope, whose mirror had flown on a NASA sounding rocket in March, 1991. Attention is given to the tests of the inplane (full aperture) and offplane (apodized aperture) imaging response at 0.25-1.50 keV energies; correlations with surface figures are discussed.
We investigate the optimal designs of binary phase and amplitude filters (BPAFs) for the key correlation metrics of peak intensity, peak-to-correlation energy, SNR, and discrimination. These filters may be implemented on binary polarization-rotating spatial light modulators. We present simulation results comparing performance to conventional binary phase-only filters (BPOFs) and illustrating trade-offs between the different performance criteria in terms of the filter design parameter. We also extend the generalization to three-level phase and amplitude filters with a nonzero region of support and demonstrate that optimal three-level BPAFs can provide clearly superior performance to optimal three-level BPOFs.
Binary phase-only filters (BPOFs) have generated much study because of their implementation on currently available spatial light modulator devices. On polarization-rotating devices such as the magneto-optic spatial light modulator (SLM), it is also possible to encode binary amplitude information into two SLM transmission states, in addition to the binary phase information. This is done by varying the rotation angle of the polarization analyzer following the SLM in the optical train. Through this parameter, a continuum of filters may be designed that span the space of binary phase and amplitude filters (BPAFs) between BPOFs and binary amplitude filters. In this study, we investigate the design of optimal BPAFs for the key correlation characteristics of peak sharpness (through the peak-to-correlation energy (PCE) metric), signal-to-noise ratio (SNR), and discrimination between in-class and out-of-class images. We present simulation results illustrating improvements obtained over conventional BPOFs, and trade-offs between the different performance criteria in terms of the filter design parameter.
An expression for the J-integral of a nonlinear elastic material is derived for an advancing crack in a tapered double cantilever beam fracture specimen. The elastic and plastic fracture energies related to the test geometry and how these energies correlates to the crack position are discussed. The dimensionless shape factors eta(sub el and eta(sub p) are shown to be equivalent and the deformation J-integral is analyzed in terms of the eta(sub el) function. The fracture results from a structural epoxy are interpreted using the discussed approach. The magnitude of the plastic dissipation is found to strongly depend upon the initial crack shape.
A lighter, more robust airframe design is required to withstand the loading inherent to next generation non cylindrical commercial airliners. The Pultruded Rod Stitched Efficient Unitized Structure concept, a highly integrated composite design involving a stitched and co-cured substructure, has been developed to meet such requirements. While this structure has been shown to meet the demanding out-of-plane loading requirements of the flat-sided pressurized cabin design, there are concerns that the stiff co-cured details will result in relatively high acoustic radiation efficiencies at frequencies well below the thin skin acoustic coincidence frequency. To address this concern and establish a set of baseline vibroacoustic characteristics, a representative test panel was fabricated and a suite of tests were conducted that involved measurements of panel vibration and radiated sound power during point force and diffuse acoustic field excitations. Experimental results are shown and compared with Finite Element and Statistical Energy Analysis model predictions through the use of modal and energy correlation techniques among others. The behavior of the structure subject to turbulent boundary layer excitation is also numerically examined.
Subsonic and supersonic aircraft concepts proposed by NASAs Fundamental Aeronautics Program have integrated propulsion systems with asymmetric nozzles. The asymmetry in the exhaust of these propulsion systems creates asymmetric flow and acoustic fields. The flow asymmetries investigated in the current study are from two parallel round, 2:1, and 8:1 aspect ratio rectangular jets at the same nozzle conditions. The flow field was measured with streamwise and cross-stream particle image velocimetry (PIV). A large dataset of single and twin jet flow field measurements was acquired at subsonic jet conditions. The effects of twin jet spacing and forward flight were investigated. For round, 2:1, and 8:1 rectangular twin jets at their closest spacings, turbulence levels between the two jets decreased due to enhanced jet mixing at near static conditions. When the flight Mach number was increased to 0.25, the flow around the twin jet model created a velocity deficit between the two nozzles. This velocity deficit diminished the effect of forward flight causing an increase in turbulent kinetic energy relative to a single jet. Both of these twin jet flow field effects decreased with increasing twin jet spacing relative to a single jet. These variations in turbulent kinetic energy correlate with changes in far-field sound pressure level.
We introduce Σ-Attention, a transformer-based operator-learning framework for approximating the self-energy operator of strongly correlated electronic systems. By creating a batched dataset that combines results from three complementary approaches, i.e., many-body perturbation theory, strong-coupling expansion, and exact diagonalization, each effective in specific parameter regimes, Σ-Attention is applied to learn an accurate approximation for the self-energy operator that is valid across a wide range of parameter regimes. This hybrid strategy leverages the strengths of existing methods while relying on the transformer's ability to generalize beyond individual limitations. More importantly, the scalability of the transformer architecture allows the learned self-energy to be extended to systems with larger sizes, leading to much improved computational scaling. Using the one-dimensional Hubbard model, we demonstrate that Σ-Attention can accurately predict the Matsubara Green's function of large systems with a wide range of coupling strength. Our framework offers a promising and scalable pathway for studying strongly correlated systems with many possible generalizations.
Recently proposed local self-interaction correction (LSIC) method is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange–correlation and Coulomb energy densities. The LSIC method is exact for the one-electron densities, also recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to the well-known Perdew–Zunger SIC (PZSIC) method as a special case. This article presents the self-consistent implementation of the LSIC method using the ratio of Weizsäcker and Kohn–Sham kinetic energy densities as an iso-orbital indicator. The atomic forces as well as the forces on the Fermi-Löwdin orbitals are also implemented for the LSIC energy functional. Results show that LSIC with the simplest local spin density functional predicts atomization energies of the AE6 dataset better than some of the most widely used generalized-gradient-approximation (GGA) functional and barrier heights of the BH6 database better than some of the most widely used hybrid functionals. The LSIC method [a mean absolute error (MAE) of 0.008 Å] predicts bond lengths of a small set of molecules better than the PZSIC-LSDA (MAE 0.042 Å) and LSDA (0.011 Å). Furthermore, this work shows that accurate results can be obtained from the simplest density functional by removing the self-interaction-errors using an appropriately designed SIC method.
The electrolyte plays a critical role in lithium metal batteries. In particular, ion solvation profoundly impacts key electrolyte properties and battery performance. Here, in this study, we systematically investigate solvation-property relationships in a series of electrolytes with different solvent-diluent ratios. Through potentiometric techniques that measure the relative solvation free energies of electrolytes, we find that weaker solvation correlates with larger ion clusters, lower ionic conductivity and diffusion coefficient, and superior electrochemical stability. Weaker solvation leads to the formation of a small number of Li clusters with large hydrodynamic radii, which lowers the Li + diffusivity and ionic conductivity of the electrolyte. Concurrently, weaker solvation leads to improved electrochemical stability at both the cathode and anode interfaces. Understanding these solvation-property relationships and trade-offs is important to designing electrolytes for optimized lithium metal battery performance.
Motivated by recent developments in the application of light-ray operators (LROs) in high energy physics, we propose a new strategy to study correlation functions of LROs through real-time quantum simulations. We argue that quantum simulators provide an ideal laboratory to explore the properties LROs in lower-dimensional quantum field theories. This is exemplified in the 1 + 1 -d Schwinger model, employing tensor network methods, focusing on the calculation of energy and charge correlators. Despite some challenges in extracting the necessary correlation functions from the lattice, the methodology used can be extended to real quantum devices. Published by the American Physical Society 2025
In this article, we explore a feedback-control protocol in different quantum field theories (QFTs) to study the quantum correlation in nonunitary evolution of quantum systems. Traditional studies on QFTs focus on quantum entanglement of pure states under the unitary evolution, however, we examine quantum correlation in mixed states using quantum energy teleportation (QET), which is an energy transfer protocol by utilizing ground state entanglement, and introduce quantum discord as a measure. QET involves a midcircuit measurement, which disrupts pure state entanglement. Despite this, our analysis demonstrates that quantum discord maintains the correlation throughout the QET process. We conducted numerical analyses with benchmark models including the Nambu-Jona-Lasinio (NJL) model, revealing that quantum discord consistently acts as an order parameter for phase transitions. The model is extended in a way that it has both the chiral chemical potential and the chemical potential, which are useful to study the phase structures mimicking the chiral imbalance between left- and right- quarks coupled to the chirality density operator. In all cases we studied, the quantum discord behaved as an order parameter of the phase transition. Published by the American Physical Society 2024
Describes solar energy inputs contributing to ionospheric and thermospheric weather processes, including total energy amounts, distributions and the correlation between particle precipitation and Poynting flux.