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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Theory of magnon polaritons in quantum Ising materials

Here, we present a theory of magnon-polaritons in quantum Ising materials, and develop a formalism describing the coupling between light and matter as an Ising system is tuned through its quantum critical point. The theory is applied to Ising materials having multilevel single-site Hamiltonians, in which multiple magnon modes are present, such as the insulating Ising magnet LiHoF 4 . We find that the magnon-photon coupling strengths may be tuned by the applied transverse field, with the coupling between the soft mode present in the quantum Ising material and a photonic resonator mode diverging at the quantum critical point of the material. A fixed system of spins will not exhibit the diamagnetic response expected when light is coupled to mobile spins or atoms. Without the diamagnetic response, one expects a divergent magnon-photon coupling strength to lead to a superradiant quantum phase transition. However, this neglects the effects of damping and decoherence present in any real system. We show that damping and decoherence may block the superradiant quantum phase transition, and lead to weak coupling between the soft magnon mode and the resonator mode. The results of the theory are applied to experimental data on the model system LiHoF 4 in a microwave resonator.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Modeling of transient interference phenomena in colinear laser spectroscopy

Colinear laser spectroscopy of fast atomic beams has been established as one of the main tools to perform precision experiments with atoms containing short-lived nuclei. Although highly sensitive, the spectral resolution of these techniques is typically limited to several MHz. Here, we study the use of transient interference phenomena to potentially improve the experimental resolution. Previous attempts to implement Ramsey-type measurements with fast beams were limited by the lack of understanding of the observed line shapes. Additionally, by using a simple model, we provide a satisfactory description of the previously observed line shapes and propose alternative experimental schemes to improve the resolution in fast ion-beam experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Ballistic Frenkel-exciton gate with a high on-off ratio

Here it is shown that the exciton interactions within organic dye aggregates, as modeled by the Frenkel Hamiltonian, enable the construction of an on/off switchable exciton gate. In this construction, a single exciton residing on a controlling gate molecule may pass or inhibit the ballistic propagation of an exciton in a proximal gate channel consisting of an array of dye molecules. High on-off ratios in excess of 102 can be achieved through the use of static difference dipole-dipole interactions between the gate and the gate channel which effectively creates a switchable Bragg grating. The gate channel and controlling gate molecule exhibit entanglement with the quantum mechanical superposition of the presence and absence of exciton occupation on the gate molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Breakdown of the single-collision condition for soft x-ray high harmonic generation in noble gases

High harmonic generation (HHG) in atomic gases is generally assumed to originate from photoelectrons that are not perturbed by neighboring particles. In this paper, we study theoretically and experimentally the regime where this approximation breaks down. At high laser intensities, we experimentally find that producing soft x-rays beyond this single-collision condition leads to a strong reduction of the coherent HHG response and appearance of incoherent radiation. We generalize our results to phase-matched HHG with mid-infrared drivers, and determine that a minimum pulse energy is needed to simultaneously phase match the HHG process and keep photoelectrons unperturbed by surrounding particles. Therefore, while previous research showed that HHG efficiency is independent of the driving pulse energy if other experimental parameters are scaled accordingly, we find that this rule no longer applies for high photon energies. Our study thus provides important guidelines for the laser parameters needed for the generation of high flux soft x-ray high harmonics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Temperature-dependent rotationally inelastic collisions of OH – and He

We have studied the fundamental rotational relaxation and excitation collision of OH – J = 0 ↔ 1 with helium at different collision energies. Using state-selected photodetachment in a cryogenic ion trap, the collisional excitation of the first excited rotational state of OH – has been investigated and absolute inelastic collision rate coefficients have been extracted for collision temperatures between 20 and 35 K. Furthermore, the rates are compared with accurate quantum scattering calculations for three different potential-energy surfaces. Good agreement is found within the experimental accuracy, but the experimental trend of increasing collision rates with temperature is only in part reflected in the calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1997

Optical Characterization and 2,525 micron Lasing of Cr(2+):Cd(0.85)Mn(0.15)Te

Transition metal doped solids are of significant current interest for the development of tunable solid-state lasers for the near and mid-infrared (1-4 pm) spectral region. Applications of these lasers include basic research in atomic, molecular, and solid-state physics, optical communication, medicine, and environmental studies of the atmosphere. In transition metal based laser materials, absorption and emission of light arises from electronic transitions between crystal field split energy levels of 3d transition metal ions. The optical spectra generally exhibit broad bands due to the strong interaction between dopant and host (electron-phonon coupling). Broad emission bands offer the prospect of tunable laser activity over a wide wavelength range, e.g. the tuning range of Ti:Sapphire extends from 700-1100 run. The only current transition metal laser operating in the mid-infrared wavelength region (1.8-2.4 micro-m) is CO(2+):MgF2, but its performance is severely limited due to strong nonradiative decay at room temperature. Based on lifetime data, the quantum efficiency is estimated to be less than 3 deg/0 11,21. In general, the probability for non-radiative decay via multi-phonon relaxation increases with decreasing energy gap between ground and excited state. Therefore, efficient transition metal lasers beyond -1.6 micro-m are rare. Recently, tunable laser activity around 2.3 micro-m was observed from Cr doped ZnS and ZnSe. The new lasing center in these materials was identified as Cr(2+) occupying the tetrahedral Zn site. Tetrahedrally coordinated optical centers are rather unusual among transition metal lasers. Their potential usefulness, however, has been demonstrated by the recent development of near infrared laser materials such as Cr:forsterite and Cr:YAG, which are based on tetrahedrally coordinated Cr(4+) ions. According to the Laporte selection rule, electric-dipole transition within the optically active 3d-electron shells are parity forbidden. However, a static acentric electric crystal field or the coupling of asymmetric phonons can force electric-dipole transitions by the admixture of wave functions with opposite parity. Tetrahedral sites lack inversion symmetry which provides the odd-parity field necessary to relax the parity selection rule. Therefore, high absorption and emission cross sections are observed. An enhanced radiative emission rate is also expected to reduce the detrimental effect of non-radiative decay. Motivated by the initial results on Cr doped ZnS and ZnSe, we have started a comprehensive effort to study Cr(2+) doped II-VI semiconductors for solid-state laser applications. In this paper we present the optical properties and the demonstration of mid-infrared lasing from Cr doped Cd(0.85)Mn(0.15)Te.

Davis, V. R.↗
DOE OSTI2023

Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter

Stochastic density functional theory (DFT) and mixed stochastic-deterministic DFT are burgeoning approaches for the calculation of the equation of state and transport properties in materials under extreme conditions. In the intermediate warm dense matter regime, a state between correlated condensed matter and kinetic plasma, electrons can range from being highly localized around nuclei to delocalized over the whole simulation cell. The plane-wave basis pseudopotential approach is thus the typical tool of choice for modeling such systems at the DFT level. Unfortunately, stochastic DFT methods scale as the square of the maximum plane-wave energy in this basis. To reduce the effect of this scaling and improve the overall description of the electrons within the pseudopotential approximation, we present stochastic and mixed DFT approaches developed and implemented within the projector augmented wave formalism. In conclusion, we compare results between the different DFT approaches for both single-point and molecular dynamics trajectories and present calculations of self-diffusion coefficients of solid density carbon from 1 to 50 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1972

Physics in perspective. Volume 2, part A: The core subfields of physics

Panel reports to the Survey Committee are presented to provide detailed technical background and documentation for committee findings, and to indicate the vitality and strength of the subfields of physics. Included are the core subfields of acoustics, optics, condensed matter, plasmas and fluids, atomic molecular and electron physics, nuclear physics, and elementary particle physics.

Source record↗
DOE OSTI2020

Absolute dissociative electron attachment cross-section measurement of difluoromethane

Dissociative electron attachment (DEA) to difluoromethane (CH 2 F 2 ) has been studied in the electron energy range of 0 to 16 eV. Two resonant states around 2 and 11.4 eV leading to three different fragment anions (F - , CHF - , and F 2 - ) are observed. Ion-yield curves of the negative ions help us to locate the position of the resonant states. In the ion-yield curve of F - ions, one small hump near 9.8 eV followed by a peak around 15.2 eV is also observed. Absolute DEA cross sections of the F - ion is measured by using the well-known relative flow technique. Dissociation channels associated with each resonant states are identified by density-functional theory (DFT) calculations of the threshold energies. The theory matches quite well within the experimental uncertainty.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Strong-field ionization of plasmonic nanoparticles

We modeled strong-field ionization of metal nanoparticles by intense infrared laser pulses, accounting for and distinguishing in photoelectron (PE) momentum distributions the effects of PE correlation, PE–residual-charge interactions, PE rescattering and recombination, and transient laser-induced plasmonic fields. Our numerical results for 5-, 30-, and 70-nm-diameter gold nanospheres and peak laser-pulse intensities of 8.0×10 12 and 1.2×10 13 W/cm 2 show how PE velocity-map images are distinctly shaped by PE Coulomb repulsion, residual-charge accumulations, and plasmonic near fields. In contrast to gaseous atomic targets and dielectric nanoparticles, we find very large PE cutoff energies, for both directly emitted and rescattered PEs, that exceed the incident laser-pulse ponderomotive energy by two orders of magnitude.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1995

Second International Workshop on Harmonic Oscillators

The Second International Workshop on Harmonic Oscillators was held at the Hotel Hacienda Cocoyoc from March 23 to 25, 1994. The Workshop gathered 67 participants; there were 10 invited lecturers, 30 plenary oral presentations, 15 posters, and plenty of discussion divided into the five sessions of this volume. The Organizing Committee was asked by the chairman of several Mexican funding agencies what exactly was meant by harmonic oscillators, and for what purpose the new research could be useful. Harmonic oscillators - as we explained - is a code name for a family of mathematical models based on the theory of Lie algebras and groups, with applications in a growing range of physical theories and technologies: molecular, atomic, nuclear and particle physics; quantum optics and communication theory.

Han, Daesoo↗
DOE OSTI2021

Optical coherence and energy-level properties of a Tm 3+ -doped LiNbO 3 waveguide at subKelvin temperatures

We characterize the optical coherence and energy-level properties of the 795-nm 3 H 6 to 3 H 4 transition of Tm 3+ in a Ti 4+ :LiNbO 3 waveguide at temperatures as low as 0.65 K. Coherence properties are measured with varied temperature, magnetic field, optical excitation power and wavelength, and measurement timescale. We also investigate nuclear spin-induced hyperfine structure and population dynamics with varying magnetic field and laser excitation power. Except for accountable differences due to different Ti 4+ - and Tm 3+ -doping concentrations, we find that the properties of Tm 3+ :Ti 4+ :LiNbO 3 produced by indiffusion doping are consistent with those of a bulk-doped Tm 3+ :LiNbO 3 crystal measured under similar conditions. Furthermore, our results, which complement previous work in a narrower parameter space, support using rare-earth ions for integrated optical and quantum signal processing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Imaging ring-current wave packets in the helium atom

We study the reconstruction of a wave packet and the corresponding electron dynamics in an atom via photoelectron angular distributions (PADs) in a pump-probe scheme as a function of time delay. The method is applied to the superposition of ground and one or two excited states in helium atom representing field-free charge migrations on the attosecond timescale in form of ring currents around the core. It is based on the interference between one- and two-photon transitions from ground and excited states into the continuum. In the reconstruction predictions of first- and second-order perturbation theory are used to determine the unknown phases and amplitudes from the PADs, which we simulate via solutions of the time-dependent Schrödinger equation in single-active-electron approximation. Results of calculations show that the reconstruction technique works well for peak laser intensities less than 10 13 W/cm 2 . Knowledge of the electric field of the probe pulse is required with shot-to-shot variations of carrier-to-envelope phase and peak intensity of up to 10% and 20%, respectively. The relevance of different one- and two-photon pathways for the reconstruction as a function of peak intensity and pulse duration is analyzed—specifically their role for ultrashort probe pulses with broad bandwidths.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Emergent Ergodicity at the Transition between Many-Body Localized Phases

Strongly disordered systems in the many-body localized (MBL) phase can exhibit ground state order in highly excited eigenstates. The interplay between localization, symmetry, and topology has led to the characterization of a broad landscape of MBL phases ranging from spin glasses and time crystals to symmetry protected topological phases. Understanding the nature of phase transitions between these different forms of eigenstate order remains an essential open question. In this work, we conjecture that no direct transition between distinct MBL orders can occur in one dimension; rather, an ergodic phase always intervenes. Motivated by recent advances in Rydberg-atom-based quantum simulation, we propose an experimental protocol where the intervening ergodic phase can be diagnosed via the dynamics of local observables.

1-dimensional spin chains↗
DOE OSTI2025

A tweezer array with 6,100 highly coherent atomic qubits

Optical tweezer arrays have transformed atomic and molecular physics, now forming the backbone for a range of leading experiments in quantum computing, simulation and metrology. Typical experiments trap tens to hundreds of atomic qubits and, recently, systems with around 1,000 atoms were realized without defining qubits or demonstrating coherent control. However, scaling to thousands of atomic qubits with long coherence times and low-loss and high-fidelity imaging is an outstanding challenge and critical for progress in quantum science, particularly towards quantum error correction (QEC). Here we experimentally realize an array of optical tweezers trapping more than 6,100 neutral atoms in around 12,000 sites, simultaneously surpassing state-of-the-art performance for several metrics that underpin the success of the platform. Specifically, while scaling to such a large number of atoms, we demonstrate a coherence time of 12.6(1) s, a record for hyperfine qubits in an optical tweezer array. We show room-temperature trapping lifetimes of about 23 min, enabling record-high imaging survival of 99.98952(1)% with an imaging fidelity of more than 99.99%. We present a plan for zone-based quantum computing and demonstrate necessary coherence-preserving qubit transport and pick-up/drop-off operations on large spatial scales, characterized through interleaved randomized benchmarking. Our results, along with recent developments, indicate that universal quantum computing and QEC with thousands to tens of thousands of physical qubits could be a near-term prospect.

atomic and molecular physics↗