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Results for “Atomic and molecular physics”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

X-ray induced Coulomb explosion imaging of transient excited-state structural rearrangements in CS2

Abstract Structural imaging of transient excited-state species is a key goal of molecular physics, promising to unveil rich information about the dynamics underpinning photochemical transformations. However, separating the electronic and nuclear contributions to the spectroscopic observables is challenging, and typically requires the application of high-level theory. Here, we employ site-selective ionisation via ultrashort soft X-ray pulses and time-resolved Coulomb explosion imaging to interrogate structural dynamics of the ultraviolet photochemistry of carbon disulfide. This prototypical system exhibits the complex motifs of polyatomic photochemistry, including strong non-adiabatic couplings, vibrational mode couplings, and intersystem crossing. Immediately following photoexcitation, we observe Coulomb explosion signatures of highly bent and stretched excited-state geometries involved in the photodissociation. Aided by a model to interpret such changes, we build a comprehensive picture of the photoinduced nuclear dynamics that follows initial bending and stretching motions, as the reaction proceeds towards photodissociation.

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

Hybrid Basis and Multi-Center Grid Method for Strong-Field Processes

We present a time-dependent framework that combines a hybrid basis, consisting of Gaussian-type orbitals (GTOs) and finite-element discrete-variable representation (FEDVR) functions, with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal hybrid basis, the evaluation of electronic integrals, a unitary time-propagation scheme, and the extraction of optical and photoelectron observables. Its accuracy and robustness are benchmarked on one-electron systems such as atomic hydrogen and the dihydrogen cation (H$^+_2$) through comparisons with essentially-exact reference results for bound-state energies, high-harmonic generation spectra, photoionization cross sections, and photoelectron momentum distributions. This work establishes the groundwork for its integration with quantum-chemistry methods, which is already operational but will be detailed in future work, thereby enabling ab initio simulations of correlated polyatomic systems in intense ultrafast laser fields.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Distributed Quantum Computing with Photons and Atomic Memories

The promise of universal quantum computing requires scalable single- and inter-qubit control interactions. Currently, three of the leading candidate platforms for quantum computing are based on superconducting circuits, trapped ions, and neutral atom arrays. However, these systems have strong interaction with environmental and control noises that introduce decoherence of qubit states and gate operations. Alternatively, photons are well decoupled from the environment and have advantages of speed and timing for quantum computing. Photonic systems have already demonstrated capability for solving specific intractable problems like Boson sampling, but face challenges for practically scalable universal quantum computing solutions because it is extremely difficult for a single photon to “talk” to another deterministically. Here, a universal distributed quantum computing scheme based on photons and atomic-ensemble-based quantum memories is proposed. Taking the established photonic advantages, two-qubit nonlinear interaction is mediated by converting photonic qubits into quantum memory states and employing Rydberg blockade for the controlled gate operation. Spatial and temporal scalability of this scheme is demonstrated further. Furthermore, these results show photon-atom network hybrid approach can be a potential solution to universal distributed quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nucleon momentum fraction, helicity and transversity from 2+1-flavor lattice QCD

A detailed analysis of the systematic uncertainties in the calculation of the isovector momentum fraction, ( x ) u - d , helicity moment, ( x ) Δ u - Δ d , and the transversity moment, ( x ) δu - δd , of the nucleon is presented using high-statistics data on seven ensembles of gauge configurations generated by the JLab/W&M/LANL/MIT collaborations using 2 + 1-flavors of dynamical Wilson-clover quarks. The much higher statistics have facilitated better control over all systematics compared to previous lattice calculations. The least understood systematic — excited-state contamination — is quantified by studying the variation of the results as a function of different estimates of the mass gap of the first excited state, obtained from two- and three-point correlation functions, and as a function of the pion mass M π . The final results are obtained using a simultaneous fit in the lattice spacing a , pion mass M π and the finite volume parameter M π L keeping leading order corrections. The data show no significant dependence on the lattice spacing and some evidence for finite-volume corrections. Our final results, in the $ \overline{\mathrm{MS}} $ scheme at 2 GeV, are ( x ) u - d = 0 . 155(17)(20), ( x ) Δ u - Δ d = 0 . 183(14)(20) and ( x ) δu - δd = 0 . 220(18)(20), where the first error is the overall analysis uncertainty assuming excited-state contributions have been removed, and the second is an additional systematic uncertainty due to possible residual excited-state contributions. These results are consistent with phenomenological global fit values.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Soft fragmentation on the celestial sphere

We develop two approaches to the problem of soft fragmentation of hadrons in a gauge theory for high energy processes. The first approach directly adapts the standard resummation of the parton distribution function’s anomalous dimension (that of twist-two local operators) in the forward scattering regime, using k T -factorization and BFKL theory, to the case of the fragmentation function by exploiting the mapping between the dynamics of eikonal lines on transverse-plane to the celestial-sphere. Critically, to correctly resum the anomalous dimension of the fragmentation function under this mapping, one must pay careful attention to the role of regularization, despite the manifest collinear or infra- red finiteness of the BFKL equation. The anomalous dependence on energy in the celestial case, arising due to the mismatch of dimensionality between positions and angles, drives the differences between the space-like and time-like anomalous dimension of parton densities, even in a conformal theory. The second approach adapts an angular-ordered evolution equation, but working in 4 – 2ϵ dimensions at all angles. The two approaches are united by demanding that the anomalous dimension in 4 – 2ϵ dimensions for the parton distribution function determines the kernel for the angular-ordered evolution to all orders.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

High-order finite element method for atomic structure calculations

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. Here, to address the slow convergence of the $κ=±1$ states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10 -8 Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schrödinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A fast approximation to supershell partition functions

A formula for supershell partition functions, which play a major role in the Super Transition Array approach to radiative-opacity calculations, is derived as a functional of the distribution of energies within the supershell. It consists in an alternative expansion for an arbitrary number of electrons or holes which also allows for quick approximate evaluations with truncated number of terms in the expansion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Lattice QCD Inputs for nuclear double beta decay

Second order β -decay processes with and without neutrinos in the final state are key probes of nuclear physics and of the nature of neutrinos. Neutrinoful double- β decay is the rarest Standard Model process that has been observed and provides a unique test of the understanding of weak nuclear interactions. Observation of neutrinoless double- β decay would reveal that neutrinos are Majorana fermions and that lepton number conservation is violated in nature. While significant progress has been made in phenomenological approaches to understanding these processes, establishing a connection between these processes and the physics of the Standard Model and beyond is a critical task as it will provide input into the design and interpretation of future experiments. The strong-interaction contributions to double- β decay processes are non-perturbative and can only be addressed systematically through a combination of lattice Quantum Chromoodynamics (LQCD) and nuclear many-body calculations. In this review, current efforts to establish the LQCD connection are discussed for both neutrinoful and neutrinoless double- β decay. LQCD calculations of the hadronic contributions to the neutrinoful process $nn → ppe^-e^-\bar{v}_e\bar{v}_e$ and to various neutrinoless pionic transitions are reviewed, and the connections of these calculations to the phenomenology of double- β decay through the use of effective field theory (EFTs) is highlighted. At present, LQCD calculations are limited to small nuclear systems, and to pionic subsystems, and require matching to appropriate EFTs to have direct phenomenological impact. However, these calculations have already revealed qualitatively that there are terms in the EFTs that can only be constrained from double- β decay processes themselves or using inputs from LQCD. Finally, future prospects for direct calculations in larger nuclei are also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A compact cold-atom interferometer with a high data-rate grating magneto-optical trap and a photonic-integrated-circuit-compatible laser system

Abstract The extreme miniaturization of a cold-atom interferometer accelerometer requires the development of novel technologies and architectures for the interferometer subsystems. Here, we describe several component technologies and a laser system architecture to enable a path to such miniaturization. We developed a custom, compact titanium vacuum package containing a microfabricated grating chip for a tetrahedral grating magneto-optical trap (GMOT) using a single cooling beam. In addition, we designed a multi-channel photonic-integrated-circuit-compatible laser system implemented with a single seed laser and single sideband modulators in a time-multiplexed manner, reducing the number of optical channels connected to the sensor head. In a compact sensor head containing the vacuum package, sub-Doppler cooling in the GMOT produces 15 μK temperatures, and the GMOT can operate at a 20 Hz data rate. We validated the atomic coherence with Ramsey interferometry using microwave spectroscopy, then demonstrated a light-pulse atom interferometer in a gravimeter configuration for a 10 Hz measurement data rate and T = 0–4.5 ms interrogation time, resulting in Δ g / g = 2.0 × 10 −6 . This work represents a significant step towards deployable cold-atom inertial sensors under large amplitude motional dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

A simple fourth order propagator based on the Magnus expansion in the Liouville space: Application to a Λ-system and assessment of the rotating wave approximation

A simple fourth-order propagator [Ture and Jang, J. Phys. Chem. A 128, 2871 (2024)] based on the Magnus expansion is extended to the Liouville space for both closed-system and Lindbladian open-system quantum dynamics. For both dynamics, commutator free versions of fourth-order propagators are provided as well. These propagators are then applied to the dynamics of a driven Λ-system, where Lindblad terms represent the effect of a photonic bath. For both dynamics, the accuracy of the rotating wave approximation (RWA) for the matter–radiation interaction is assessed. We confirmed reasonable performance of RWA for weak and resonant fields. However, small errors appear for moderate fields and substantial errors can be found for strong fields where coherent population trapping can still be expected. We also found that the presence of bath for open-system quantum dynamics consistently reduces the errors of the RWA. These results provide quantitative information on how the RWA breaks down beyond weak field or for non-resonant cases. Major results are benchmarked against results of our sixth-order ME-based propagator. Finally, we also provide numerical comparison of our algorithms with other fourth-order algorithms for the Λ-system. These confirm reasonable performance of our simple propagators and the improvement gained through commutator-free expressions.

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

Trapping of lithium atoms in a large hollow optical dipole trap

We describe the trapping of lithium atoms in an optical dipole trap about 1 mm in size, with a nearly rectangular potential. The trap has the shape of a cylinder with flat bases. The confinement region is bounded by thin walls produced by light with a frequency blue-detuned from an atomic transition (resonance) frequency by 19 GHz. Before trapping, the gas is collected and cooled in a magneto-optical trap whose centre nearly coincides with the centre of the dipole trap. After switching off the magneto-optical trap, we have photographed the atoms remaining in the dipole trap. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Symmetric Rydberg controlled- Z gates with adiabatic pulses

We analyze neutral atom Rydberg C Z gates based on adiabatic pulses applied symmetrically to both atoms. Analysis with smooth pulse shapes and Cs atom parameters predicts the gates can create Bell states with fidelity F > 0.999 using adiabatic rapid passage (ARP) pulses. With globally optimized adiabatic pulse shapes, in a two-photon excitation process, we generate Bell states with fidelity F = 0.997. The analysis fully accounts for spontaneous emission from intermediate and Rydberg states, including the Rydberg lifetime in a room temperature environment, but does not include errors arising from laser noise. In conclusion, the gate protocols do not require individual addressing and are shown to be robust against Doppler shifts due to atomic motion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Nuclear short-range correlations and the zero-energy eigenstates of the Schrödinger equation

Here, we present a systematic analysis of the nuclear two- and three-body short-range correlations and their relations to the zero-energy eigenstates of the Schrödinger equation. To this end we analyze the doublet and triplet coupled-cluster amplitudes in the high momentum limit, and show that they obey universal equations independent of the number of nucleons and their state. Furthermore, we find that these coupled-cluster amplitudes coincide with the zero-energy Bloch-Horowitz operator. These results illuminate the relations between the nuclear many-body theory and the generalized contact formalism, introduced to describe the nuclear two-body short range correlations, and they might also be helpful for general coupled-cluster computations as the asymptotic part of the amplitudes is given and shown to be universal.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Quantum Computing for Neutrino-Nucleus Scattering

Neutrino-nucleus cross section uncertainties are expected to be a dominant systematic in future accelerator neutrino experiments. The cross sections are determined by the linear response of the nucleus to the weak interactions of the neutrino, and are dominated by energy and distance scales of the order of the separation between nucleons in the nucleus. These response functions are potentially an important early physics application of quantum computers. Here we present an analysis of the resources required and their expected scaling for scattering cross section calculations. The current estimates of Trotter steps needed to achieve an energy resolution of 10 MeV and the number of CNOT gates for analyzing Ar40 highlights the need for significant improvements in algorithms. We also examine simple small-scale neutrino-nucleus models on modern quantum hardware. In this paper, we use variational methods to obtain the ground state of a three nucleon system (the triton) and then implement the relevant time evolution. To tame the errors in present-day NISQ devices, we explore the use of different error-mitigation techniques to increase the fidelity of the calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Moments of nucleon isovector structure functions in 2+1+1-flavor QCD

We present results on the isovector momentum fraction, $\langle x \rangle_{u–d}$ , helicity moment, $\langle x \rangle_{Δ u–Δd}$ , and the transversity moment, $\langle x \rangle_{δu–δd}$, of the nucleon obtained using nine ensembles of gauge configurations generated by the MILC Collaboration using 2 + 1 + 1 -flavors of dynamical highly improved staggered quarks. The correlation functions are calculated using the Wilson-Clover action, and the renormalization of the three operators is carried out nonperturbatively on the lattice in the RI'–MOM scheme. The data have been collected at lattice spacings a ≈ 0.15 , 0.12, 0.09, and 0.06 fm and $M_π$ ≈ 310 , 220, and 135 MeV, which are used to obtain the physical values using a simultaneous chiral-continuum-finite-volume fit. The final results, in the $\overline{\text{MS}}$ scheme at 2 GeV, are $\langle$ x $\rangle$ u – d = 0.173 ( 14 ) ( 07 ) , $\langle x \rangle_{Δu–Δd}$ = 0.213 ( 15 ) ( 22 ) , and $\langle x \rangle_{δu–δd}$ = 0.208 ( 19 ) ( 24 ) , where the first error is the overall analysis uncertainty and the second is an additional systematic uncertainty due to possible residual excited-state contributions. These results are consistent with other recent lattice calculations and phenomenological global fit values.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Mystery of the Universe: Matter-antimatter Asymmetry

Why do we exist today? The question simply comes to mind and most of us must have wondered at least once. Scientifically answering it is one of the serious but engrossing challenges in modern physics. The question is translated into another one in language of particle physics; why is there more matter than antimatter in our Universe? Antimatter is composed of antiparticles which have an opposite electric charge to that of particle. In the early Universe, both particles were present in equal amount. However, looking around the present Universe, everything, such as the moon, galaxies and human being, is made of matter. The puzzle is known as matter-antimatter asymmetry of the Universe. This talk will discuss theoretical approaches to solving the mystery in terms of particle physics introducing one possible hypothesis, electroweak baryogenesis, which is the most testable scenario in experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Electron and neutrino scattering from nuclei [Slides]

The knowledge of how electrons and neutrinos interact in nuclei is fundamental for many reasons, and the proper inclusion of many-body correlations between nucleons is crucial. The calculation of the nuclei from two- and three-nucleon interactions obtained from first principle is, however, one of the most challenging problems for many-body nuclear physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗