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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Dual-Beam Atom Laser Driven by Spinor Dynamics

An atom laser now undergoing development simultaneously generates two pulsed beams of correlated Rb-87 atoms. (An atom laser is a source of atoms in beams characterized by coherent matter waves, analogous to a conventional laser, which is a source of coherent light waves.) The pumping mechanism of this atom laser is based on spinor dynamics in a Bose-Einstein condensate. By virtue of the angular-momentum conserving collisions that generate the two beams, the number of atoms in one beam is correlated with the number of atoms in the other beam. Such correlations are intimately linked to entanglement and squeezing in atomic ensembles, and atom lasers like this one could be used in exploring related aspects of Bose-Einstein condensates, and as components of future sensors relying on atom interferometry. In this atom-laser apparatus, a Bose-Einstein condensate of about 2 x 10(exp 6) Rb-87 atoms at a temperature of about 120 micro-K is first formed through all-optical means in a relatively weak singlebeam running-wave dipole trap that has been formed by focusing of a CO2-laser beam. By a technique that is established in the art, the trap is loaded from an ultrahigh-vacuum magnetooptical trap that is, itself, loaded via a cold atomic beam from an upstream two-dimensional magneto-optical trap that resides in a rubidium-vapor cell that is differentially pumped from an adjoining vacuum chamber, wherein are performed scientific observations of the beams ultimately generated by the atom laser.

Thompson, Robert↗
DOE OSTI2022

Geometry optimizations with spinor-based relativistic coupled-cluster theory

Development of analytic gradients for relativistic coupled-cluster singles and doubles augmented with a non-iterative triples [CCSD(T)] method using an all-electron exact two-component Hamiltonian with atomic mean-field spin–orbit integrals (X2CAMF) is reported. This enables efficient CC geometry optimizations with spin–orbit coupling included in orbitals. Here, the applicability of the implementation is demonstrated using benchmark X2CAMF-CCSD(T) calculations of equilibrium structures and harmonic vibrational frequencies for methyl halides, CH 3 X (X = Br, I, and At), as well as calculations of rotational constants and infrared spectrum for RaSH+, a radioactive molecular ion of interest to spectroscopic study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Efficient evaluation of the Breit operator in the Pauli spinor basis

The frequency-independent Coulomb–Breit operator gives rise to the most accurate treatment of two-electron interaction in the non-quantum-electrodynamics regime. The Breit interaction in the Coulomb gauge consists of magnetic and gauge contributions. The high computational cost of the gauge term limits the application of the Breit interaction in relativistic molecular calculations. In this work, we apply the Pauli component integral–density matrix contraction scheme for gauge interaction with a maximum spin- and component separation scheme. We also present two different computational algorithms for evaluating gauge integrals. One is the generalized Obara–Saika algorithm, where the Laplace transformation is used to transform the gauge operator into Gaussian functions and the Obara–Saika recursion is used for reducing the angular momentum. The other algorithm is the second derivative of Coulomb interaction evaluated with Rys-quadrature. This work improves the efficiency of performing Dirac–Hartree–Fock with the variational treatment of Breit interaction for molecular systems. In conclusion, we use this formalism to examine relativistic trends in the Periodic Table and analyze the relativistic two-electron interaction contributions in heavy-element complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spinor-based coupled cluster thermochemistry: RgF and CnF 0/+ as compared to AuF and HgF 0/+

A relativistic coupled cluster approach that includes spin-orbit variationally in the eXact 2-component (X2C) approximation with the inclusion of the Gaunt interaction (X2Cg) was used to probe the thermochemistry and ground state spectroscopic constants of RgF, CnF, and CnF + . Utilizing large sequences of correlation consistent basis sets at the X2Cg-CCSD(T) level of theory, this work reports 0 K bond dissociation energies (BDEs) of AuF, RgF, HgF 0/+ , and CnF 0/+ , as well as ionization energies of Au, Rg, Hg, Cn, HgF, and CnF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Particle localization, spinor two-valuedness, and Fermi quantization of tensor systems

Recent studies of particle localization shows that square-integrable positive energy bispinor fields in a Minkowski space-time cannot be physically distinguished from constrained tensor fields. In this paper we generalize this result by characterizing all classical tensor systems, which admit Fermi quantization, as those having unitary Lie-Poisson brackets. Examples include Euler's tensor equation for a rigid body and Dirac's equation in tensor form.

Reifler, Frank↗
DOE OSTI2021

Central vortex steady states and dynamics of Bose–Einstein condensates interacting with a microwave field

Here we study central vortex steady states and dynamics of a two-dimensional (2D), two-component, Gross–Pitaevskii equation (CGPE) system for two pseudo-spinor Bose Einstein condensates (BECs) interacting with an electromagnetic field (microwave) analytically and numerically. For the central vortex steady state at any given winding number S, we prove its existence in a reduced, single component detuning limit when contact-interaction strength β < β b , and nonexistence when β > β b , respectively, where β b is a threshold value, whose value is given in Theorem 3.1 in the paper. We extend the existence and nonexistence result to the general two pseudo-spinor case and prove that a central vortex steady state exists for any given S if β ≤ β b while it does not exist when β > 2β b . We then derive dynamical equations for some observables (expectations of the matter wave function) such as the center-of-mass, position of dispersion, the linear and angular momentum of the two pseudo-spinor CGPEs. Finally, numerical computations are brought in to validate and extend the existence of vortex steady state results to β b ≤ β < 2β b for the two pseudo-spinor case and to explore transient dynamics of the observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Unitary quantum lattice simulations for Maxwell equations in vacuum and in dielectric media

Utilizing the similarity between the spinor representation of the Dirac and the Maxwell equations that has been recognized since the early days of relativistic quantum mechanics, a quantum lattice algorithm (QLA) representation of unitary collision-stream operators of Maxwell's equations is derived for both homogeneous and inhomogeneous media. A second-order accurate 4-spinor scheme is developed and tested successfully for two-dimensional (2-D) propagation of a Gaussian pulse in a uniform medium whereas for normal (1-D) incidence of an electromagnetic Gaussian wave packet onto a dielectric interface requires 8-component spinors because of the coupling between the two electromagnetic polarizations. In particular, the well-known phase change, field amplitudes and profile widths are recovered by the QLA asymptotic profiles without the imposition of electromagnetic boundary conditions at the interface. The QLA simulations yield the time-dependent electromagnetic fields as the wave packet enters and straddles the dielectric boundary. QLA involves unitary interleaved non-commuting collision and streaming operators that can be coded onto a quantum computer: the non-commutation being the very reason why one perturbatively recovers the Maxwell equations.

Physics↗
DOE OSTI2026

Bond Dissociation Energies of the Actinide Halides AnX, An = Ac–Lr and X = F–I, Utilizing Relativistic Composite Coupled Cluster Approaches

Bond dissociation energies (BDEs) have been calculated for the set of actinide halides AnX with An=Ac, Pa, and Np-Lr and X=F-I. Two composite thermochemistry methods based on the Feller-Peterson-Dixon (FPD) approach have been utilized, one involving spinor-based relativistic CCSD(T) calculations where spin-orbit (SO) was included at the orbital level and another using scalar relativistic CCSD(T) with a posteriori SO contributions based on 2-component multireference configuration interaction calculations. The method that was chosen for a given actinide halide was based on which representation yielded the best single determinant reference determinant for the coupled cluster calculation. The spinor-based method was chosen for all cases except for AmX, CmX, and BkX. Both composite approaches included contributions accounting for basis set truncation, outer-core correlation, the Gaunt interaction, and QED. The scalar FPD results, as well as the spinor-based calculations for AcF, also included higher order electron correlation up through CCSDT(Q). In addition to BDEs, CCSD(T) equilibrium bond lengths, harmonic frequencies, and vibrational anharmonicity constants are reported for all species. Last, the FPD BDEs for the fluorides were used to confirm the trend across the actinide series previously predicted by Gibson using bonding models based atomic promotion energies that provide a single 6d electron for bonding. In particular the local minimum in the BDEs at AmF is confirmed in the present calculations. Furthermore, the BDEs for LrX are predicted to be slightly larger than those of AcX, making them the largest in the actinide halide series.

Actinides↗
DOE OSTI2024

Anion Photoelectron Spectroscopy and Ab Initio Studies of the UF – Anion

A synergistic anion photoelectron spectroscopic and ab initio computational study of photodetachment of UF – is reported. The measurement determined a vertical detachment energy of 0.63(03) eV, which is consistent with a spinor-based relativistic coupled-cluster CCSD(T) value of 0.61 eV. The complex spectral features due to excited electronic states and vibrational progressions of UF are analyzed and assigned with the help of spin–orbit-coupled multireference perturbation theory and spinor-based relativistic coupled-cluster calculations. UF and UF – are confirmed to be dominated by ionic bonding. Furthermore, the usefulness of the spinor CCSD(T) approach is demonstrated.

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

Navigating collinear superspace

We introduce a new set of effective field theory rules for constructing Lagrangians with \( \mathcal{N} \) = 1 supersymmetry in collinear superspace. In the standard superspace treatment, superfields are functions of the coordinates \( \left({x}^{\mu },{\theta}^{\alpha },{\theta}^{\dagger \overset{\cdot }{\alpha }}\right) \) , and supersymmetry preservation is manifest at the Lagrangian level in part due to the inclusion of auxiliary F - and D -term components. By contrast, collinear superspace depends on a smaller set of coordinates ( x μ , η , η † ), where η is a complex Grassmann number without a spinor index. This provides a formulation of supersymmetric theories that depends exclusively on propagating degrees of freedom, at the expense of obscuring Lorentz invariance and introducing inverse momentum scales. After establishing the general framework, we construct collinear superspace Lagrangians for free chiral matter and non-Abelian gauge fields. For the latter construction, an important ingredient is a superfield representation that is simultaneously chiral, anti-chiral, and real; this novel object encodes residual gauge transformations on the light cone. Additionally, we discuss a fundamental obstruction to constructing inter- acting theories with chiral matter; overcoming these issues is the subject of our companion paper, where we introduce a larger set of superfields to realize the full range of interactions compatible with \( \mathcal{N} \) = 1. Along the way, we provide a novel framing of reparametrization invariance using a spinor decomposition, which provides insight into this important light-cone symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Relativistic Effects From Coupled-Cluster Theory

We discuss the theory and computational challenges of the relativistic coupled-cluster methods. Example calculations of heavy-atom-containing molecules are then presented to demonstrate the importance of scalar-relativistic, spin-orbit coupling, and electron-correlation effects on molecular properties as well as the applicability and usefulness of relativistic coupled-cluster methods in calculations aiming at high-accuracy results. Here, a unique applicability of the spinor-based relativistic coupled-cluster methods is also highlighted using the calculations of open shell actinide-containing small molecules. As a result, a summary is given together with an outlook into future developments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Route to Chemical Accuracy for Computational Uranium Thermochemistry

Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide molecule (UO 2 ) and for the bond dissociation energies of UO and UO 2 are reported. The accuracy of these calculations in the treatments of relativistic, electron correlation, and basis-set effects is analyzed. Furthermore, the intrinsic convergence of the computed results and the favorable comparison with the experimental values demonstrate the unique applicability of the spinor representation of quantum-chemical methods to open-shell uranium-containing atomic and molecular species with uranium oxidation states ranging from U(0) to U(V).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole–2-Particle Excitations and Three-Body Clusters

The double ionization potential (DIP) equation-ofmotion (EOM) coupled-cluster (CC) method with 4-hole−2- particle (4h-2p) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as DIP-EOMCCSDT(4h-2p), along with its perturbative DIP-EOMCCSD(T)(a)(4h-2p) approximation, are extended to a relativistic four-component (4c) framework. In addition, we introduce and test a new computationally practical DIP-EOMCC approach, which we call DIPEOMCCSD( T)(ã)(4h-2p), that approximates the treatment of 4h- 2p correlations within the DIP-EOMCCSD(T)(a)(4h-2p) method and reduces the $\mathcal{N}$ 8 scaling characterizing DIP-EOMCCSDT(4h- 2p) and DIP-EOMCCSD(T)(a)(4h-2p) to $\mathcal{N}$ 7 with the system size $\mathcal{N}$. Further improvements in computational efficiency are obtained using the frozen natural spinor (FNS) approximation to reduce the numbers of unoccupied spinors entering the correlated steps of the DIP-EOMCC calculations according to a well-defined occupation-number-based threshold. The resulting 4c-FNS-DIPEOMCC approaches are used to compute DIPs for the series of inert gas atoms from argon to radon as well as the vertical DIPs in Cl 2 , Br 2 , HBr, and HI, which have been experimentally examined in the past. We demonstrate that, when using complete basis set extrapolations and FNS truncation threshold of 10 −4.5 , the 4c-FNS-DIP-EOMCCSD(T)(ã)(4h-2p) calculations are capable of predicting DIPs in agreement with experimental data, improving upon their nonrelativistic and spin-free scalar-relativistic counterparts, particularly when examining DIPs characterized by stronger spin−orbit coupling effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗