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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Oscillator strengths for S I, S II, and S III

A series of calculations for atomic data of various sulfur and oxygen ions is examined. Recent observations of the Io plasma torus obtained with the Voyager UV Spectrometer, the IUE satellite short wavelength spectrograph, and the rocket-borne faint object telescope are discussed. The calculation of oscillator strengths for S II, the P I sequence, S I, and S III in terms of configuration interaction effects is described. The derivation of orbital wave functions is considered. The use of the close coupling method to estimate collision strengths is studied. The accuracy of these calculations depends on: (1) the number of states used in the close coupling expansion; (2) resonance contributions to the thermally averaged collision strength; and (3) the quality of the target state wave functions. Tables of the derived oscillator strengths are presented.

Ho, Y. K.↗
DOE OSTI2026

Seniority eigenstate configuration interaction

Zero-seniority methods have shown great promise for the description of strongly correlated electronic systems. Other seniority sectors have been much less explored, and in particular, the maximal seniority sector and zero seniority have the same underlying algebraic structure. We introduce a seniority eigenstate configuration interaction in which the wave function is constrained to have good fixed local seniority for each paired orbital, by which we mean we partition orbitals into a pairing set with seniority zero, and a spin set with seniority one. Here, we show how to build the effective Hamiltonian for this ansatz, and demonstrate that high-seniority wave functions have unexpectedly excellent accuracy for strongly correlated fermionic systems, with accuracy competitive with or better than seniority zero for the Hubbard model and for the dissociation of the nitrogen molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

Ab Initio Vibrational Levels For HO2 and Vibrational Splittings for Hydrogen Atom Transfer

We calculate vibrational levels and wave functions for HO2 using the recently reported ab initio potential energy surface of Walch and Duchovic. There is intramolecular hydrogen atom transfer when the hydrogen atom tunnels through a T-shaped saddle point separating two equivalent equilibrium geometries, and correspondingly, the energy levels are split. We focus on vibrational levels and wave functions with significant splitting. The first three vibrational levels with splitting greater than 2/cm are (15 0), (0 7 1) and (0 8 0) where V(sub 2) is the O-O-H bend quantum number. We discuss the dynamics of hydrogen atom transfer; in particular, the O-O distances at which hydrogen atom transfer is most probable for these vibrational levels. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Barclay, V. J.↗
NASA NTRS1985

Oscillator strengths and collision strengths for neutral sulfur

Configuration-interaction target wave functions are used in the present calculation of collision strengths, for electron impact excitation of neutral sulfur from the group 3p4 3P state to excited states 3p3 4s 3S0, 3p3(4S0)3d 3D0, and 3p3 4s 3P0, in a close coupling approximation for the energy range up to 1,000,000 K. Configuration-interaction target wave functions are used in the calculation of collision strengths, and oscillator strengths for various triplet transitions are reported together with transitions between 3p4 1D and 3p4 1S and other singlet-excited states.

Ho, Y. K.↗
DOE OSTI2025

Single-Determinant Ground State in Ce 4+ Imidophosphorane Complexes

X-ray spectroscopy techniques are critical in the electronic structure analysis of high-valent lanthanides. The interpretation of multipeaked features at the lanthanide L 3 -edge has remained a challenging question, as it is observed across a range of material classes. A series of structurally related Ce 4+ complexes were prepared to probe the potential ligand field perturbation of the ground state within the series. The tuning of relative 4f and ligand orbital energies in homoleptic and heteroleptic tetravalent Ce imidophosphorane complexes is achieved through ligand derivatization and is clearly demonstrated by UV−vis spectroscopy and electrochemically measured redox potentials. However, Ce L 3 - edge high-energy resolution fluorescence-detected (HERFD) X-ray absorption near-edge structure (XANES) spectra present features at consistent numbers and energies across the range of complexes. Resonant inelastic X-ray scattering (RIXS) is employed to visualize the observed features in the HERFD-XANES spectra. Large complete active space configuration interaction singles and doubles (CASCISD) calculations demonstrate that the ground-state wave function of all complexes can be described employing a single determinant. As a result, the multielectron feature at the L 3 -edge observed in this study for the Ce 4+ imidophosphorane complexes is described as excited-state multiconfigurational behavior that is independent of ligand variation, in systems where the ground state is described using the simple single determinant wave function.

Lanthanides↗
DOE OSTI2025

Applications of the modified Hulthén-Kohn method for bound and scattering states

We adapt the Hulthén–Kohn method suggested by Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled channel systems. We explore the convergence of phase shifts and wave functions as well as the location of S-matrix poles which enables obtaining both resonance and bound state parameters. We find that employing a harmonic oscillator basis, together with an interaction smoothing scheme introduced by Gyarmati et al. [Nucl. Phys. A 326, 119 (1979)], and adopting approximate bound-state solutions for the short-range components of basis wave functions lead to good convergence even with restricted oscillator quanta accessible for modern no-core shell model codes. The adapted Efros method will facilitate ab initio many-body nuclear structure applications.

Nuclear reactions↗
NASA NTRS1978

Photon-scattering cross sections of H2 and He measured with synchrotron radiation

Total (elastic + inelastic) differential photon-scattering cross sections have been measured for H2 gas and for He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than 1% with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than 1% with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules. The degree of polarization of the synchrotron radiation beam has been measured by rotating the scattering plane about the beam axis; results are compared with theory.

Ice, G. E.↗
NASA NTRS1974

Approximate spin projection of three-component UHF wavefunctions - The states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5/2-/

The approximate spin projection method of Amos et al. is extended to handle UHF wave functions having three significant components of differing multiplicity. An expression is given for the energy after single annihilation which differs from that of Amos and Hall. The new expression reproduces the results obtained from a previous exact calculation for which the weights and energies of the components are known. The extended approximate projection method is applied to the pi-electron UHF wave functions for the ground states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5(2-). The results indicate a triplet ground state for the former and a singlet ground state for the latter, in agreement with experimental ESR susceptibility measurements for these molecular ions. C5C15(-) cannont be treated by restricted Hartree-Fock theory, due to its open-shell ground state. Incorrect results are obtained for the croconate dianion, if restricted Hartree-Fock theory and singly excited configuration interactions are utilized.

Phillips, D. H.↗
NASA NTRS1977

Photon scattering cross sections of H2 and He measured with synchrotron radiation

Total (elastic + inelastic) differential photon scattering cross sections have been measured for H2 gas and He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than one percent with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than one percent with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules.

Ice, G. E.↗
DOE OSTI2024

Spatial imaging of polarized deuterons at the Electron-Ion Collider

We study diffractive vector meson production at small-x in the collision of electrons and polarized deuterons e + d $\uparrow$ . We consider the polarization dependence of the nuclear wave function of the deuteron, which results in an azimuthal angular dependence of the produced vector meson when the deuteron is transversely polarized. The Fourier coefficients extracted from the azimuthal angular dependence of the vector meson differential cross-section exhibit notable differences between longitudinally and transversely polarized deuterons. The angular dependence of the extracted effective deuteron radius provides direct insight into the structure of the polarized deuteron wave function. Furthermore, we observe slightly increased gluon saturation effects when the deuteron is longitudinally polarized compared to the transversely polarized case. The small-x observables studied in this work will be accessible at the future Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1991

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

NASA Program Exobiology↗
DOE OSTI2025

Observable measurement-induced transitions

One of the main postulates of quantum mechanics is that measurements destroy quantum coherence (wave function collapse). Recently it was discovered that in a many-body system dilute local measurements still preserve some coherence across the entire system. As the measurement density is increased, a phase transition occurs that is characterized by the disentanglement of different parts of the system. Unfortunately, this transition is impossible to observe experimentally for macroscopic systems because it requires an exponentially costly full tomography of the many-body wave function or a comparison with the simulation on an oracle classical computer. In this work we report the discovery of another measurement-induced phase transition that can be observed experimentally if quantum dynamics can be reversed. On one side of this phase transition the quantum information encoded in some part of the Hilbert space is fully recovered after the time inversion. On the other side, all quantum information is corrupted. This transition also manifests itself as the change in the behavior of the probability to observe the same measurement outcome in the process that consists of identical blocks repeated many times. In each block the unitary evolution is followed by the measurement. On one side of the transition the probability decreases exponentially with the number of repetitions, on the other it tends to a constant as the number of repetitions is increased. We confirm the existence of the proposed phase transition through numerical simulations of realistic quantum circuits and analytical calculations using an effective random-matrix theory model.

Measurement-induced phase transitions↗
DOE OSTI2024

A new-old approach to composite scalars with chiral fermion constituents

We develop a dynamical, Lorentz invariant theory of composite scalars in configuration space consisting of chiral fermions, interacting by the perturbative exchange of a massive “gluon” of coupling g 0 and mass M 0 2 (the coloron model). The formalism is inspired by, but goes beyond, old ideas of Yukawa and the Nambu-Jona-Lasinio (NJL) model. It yields a non-pointlike internal wave-function of the bound state, ϕ ( r ) , which satisfies a Schrödinger-Klein-Gordon (SKG) equation with eigenvalue μ 2 . For super-critical coupling, g 0 2 > g 0 c 2 , we have μ 2 < 0 leading to spontaneous symmetry breaking. The binding of chiral fermions is semiclassical, not loop-level as in NJL. The mass scale is determined by the interaction as in NJL. We mainly focus on the short-distance, large M 0 2 limit, yielding an NJL pointlike interaction, but the bound state internal wave-function, ϕ ( r → ) , remains spatially extended and dilutes ϕ ( 0 ) . This leads to power-law suppression of the induced Yukawa and quartic couplings and requires radically less fine-tuning of a hierarchy than does the NJL model. We include a discussion of loop corrections of the theory. A realistic top condensation model appears possible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated. This difficulty stems from the diverse array of DMC algorithms and trial wave functions, compounded by the method’s inherent stochastic nature. Here, this study represents a community-wide effort to assess the reproducibility of the method, affirming that yes, FN-DMC is reproducible (when handled with care). Using the water–methane dimer as the canonical test case, we compare results from eleven different FN-DMC codes and show that the approximations to treat the non-locality of pseudopotentials are the primary source of the discrepancies between them. In particular, we demonstrate that, for the same choice of determinantal component in the trial wave function, reliable and reproducible predictions can be achieved by employing the T-move, the determinant locality approximation, or the determinant T-move schemes, while the older locality approximation leads to considerable variability in results. These findings demonstrate that, with appropriate choices of algorithmic details, fixed-node DMC is reproducible across diverse community codes—highlighting the maturity and robustness of the method as a tool for open and reliable computational science.

Della Pia, Flaviano [Univ. of Cambridge (United Ki↗
NASA NTRS1989

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗
DOE OSTI2025

Quantum magic and multipartite entanglement in the structure of nuclei

Motivated by the Gottesman-Knill theorem, we present a detailed study of the quantum complexity of p -shell and s d -shell nuclei. Valence-space nuclear shell-model wave functions generated by the code are mapped to qubit registers using the Jordan-Wigner mapping (12 qubits for the p shell and 24 qubits for the s d shell), from which measures of the many-body entanglement ( n -tangles) and magic (nonstabilizerness) are determined. While exact evaluations of these measures are possible for nuclei with a modest number of active nucleons, Monte Carlo simulations are required for the more complex nuclei. The broadly applicable Pauli-string I ̂ Z ̂ exact (PSIZe) Markov chain Monte Carlo (MCMC) technique is introduced to accelerate the evaluation of measures of magic in deformed nuclei (with hierarchical wave functions), by factors of ≈ 8 for some nuclei. Significant multinucleon entanglement is found in the s d shell, dominated by proton-neutron configurations, along with significant measures of magic. This is evident not only for the deformed states, but also for nuclei on the path to instability via regions of shape coexistence and level inversion. These results indicate that quantum-computing resources will accelerate precision simulations of such nuclei and beyond. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Extracting the Pion Distribution Amplitude from Lattice QCD through Pseudo-Distributions

The Light-Cone Distribution Amplitude (LCDA) encodes the non-perturbative information of the leading Fock component of the hadron wave function, therefore required for processes including exclusive hadron production. As the Pseudo-Nambu-Goldstone boson of QCD, the nonperturbative structure of the pion is of particular interest. Progress on the Lattice QCD calculation of the pion LCDA on O(a) -improved Wilson fermion ensembles at several lattice spacings is presented. Excited-state systematics are taken into account within a Bayesian Model Averaging framework. A Renormalization-Group-Invariant (RGI) ratio of matrix elements is formed for further extraction of the pion LCDA.

Kovner, Daniel↗