Unrestricted projected Hartree-Fock solutions for two-electron systems.
Unrestricted projected Hartree-Fock solutions for two-electron systems, with application to special configuration superposition
HARTREE-FOCK CALCULATION↗
SEARCH · Engineering Papers
Results for “electronic configurations”
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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Electrostatic beam instabilities in a positive/negative ion plasma
This paper examines the linear theory of electrostatic waves and instabilities in an unmagnetized, homogeneous Vlasov plasma. The first configuration considered is that of a stable plasma with three Maxwellian components: electrons, positive ions, and negative ions. The dispersion properties of the lightly damped ion modes are studied as a function of relative electron density and relative component temperatures. The second configuration considered is that of a tenuous electron-ion beam with drift speed streaming through a negative/positive ion plasma. If the beam is very tenuous, an electron beam instability is excited; if the beam is more dense, the instability becomes Buneman-like with parabolic dispersion. The thresholds and maximum growth rates of these instabilities are described as functions of the beam density and drift speed.
Galvez, Miguel↗
Removing Basis Set Incompleteness Error in Finite-Temperature Electronic Structure Calculations: Two-Electron Systems
We investigate the basis-set-size dependence for quantities related to interacting electrons in the canonical ensemble. Calculations are performed using exact diagonalization (finite temperature full configuration interaction method) on two-electron model systems–the uniform electron gas (UEG) and the helium atom. Our data reproduce previous observations of a competition for how the internal energy converges between the ground-state correlation energy and the high-temperature kinetic energy. We explore how this can be related to component parts of the internal energy including kinetic, exchange, and correlation energies and show there is surprising nuance in how this can be broken down into mostly monotonically converging quantities. We also show that separation of the free energy into a free energy with/without correlation allows for monotonic convergence with basis set size due to the variational principle. We find that the free energy convergence matches the previously observed convergence properties of the internal energy. We discuss the free energy divergence that happens when converging a finite basis analytical hydrogen atom to the complete basis set limit and compare this to the energies of a helium atom in a large periodic box. Reducing the box size, we saw convergence trends for the helium atom that were similar to the UEG.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A cyclotron-maser instability associated with a nongyrotropic distribution
A stability analysis for the cyclotron-maser instability in the presence of a nongyrotropic electron distribution is presented. The model configuration describes a uniformly magnetized cold ambient plasma that contains a relatively diffuse suprathermal electron component coherently bunched in gyrophase. The stability of perturbations propagating parallel to the ambient magnetic field is considered, and substantial growth rates are found to occur. The results are contrasted with those found for a comparable gyrotropic loss-cone distribution, and it is found that the nongyrotropic instability is characterized by substantially higher growth rates.
Freund, H. P.↗
Optimizing the HSX stellarator for microinstability by coil-current adjustments
Abstract The optimization of helically symmetric experiment (HSX) for reduced microinstability has been achieved by examining a large set of configurations within a neighborhood of the standard operating configuration. This entailed generating a database of more than 10 6 magnetic-field configurations for HSX by varying the currents in external coils. Using a set of volume-averaged metrics and gyrokinetic simulations, this database has helped to identify a set of configurations that can be used to regulate trapped-electron-mode stability in HSX. This set of configurations is also found to correlate flux-surface elongation and triangularity with an increase in magnetic-well depth, an increase in rotational transform, and low neoclassical heat-flux relative to the standard quasi-helically-symmetric configuration. These results demonstrate sensitivity of plasma behavior in response to changes in a 3D magnetic field to both neoclassical and gyrokinetic models, and the experimental potential in HSX to explore turbulence optimization. This perturbative optimization approach is not unique to HSX, and can readily be deployed on existing fusion devices to identify novel magnetic-fields to be used in turbulence-optimization experiments.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Electronic structure of Li 1,2,3 +,0,– and nature of the bonding in Li 2,3 +,0,–
Abstract The current study of the small lithium molecules Li 2 +,0,− and Li 3 +,0,− focuses on the nature of the bonding in these molecules as well as their structures and energetics (bond energies, ionization energies, and electron affinities). Valence CASSCF (2s,2p) calculations incorporate nondynamical electron correlation in the calculations, while the corresponding multireference configuration interaction and coupled cluster calculations incorporate dynamical electron correlation. Treatment of nondynamical correlation is critical for properly describing the Li 2,3 +,0,− molecules as well as the Li − anion with dynamical correlation, in general, only fine‐tuning the predictions. All lithium molecules and ions are bound, with the Li 3 + and Li 2 + ions being the most strongly bound, followed by Li 3 − , Li 2 , Li 2 − and Li 3 . The minimum energy structures of Li 3 +,0,− are, respectively, an equilateral triangle, an isosceles triangle, and a linear structure. The results of SCGVB calculations are analyzed to obtain insights into the nature of the bonding in these molecules. An important finding of this work is that interstitial orbitals, a concept first put forward by McAdon and Goddard in 1985, play an essential role in the bonding of all lithium molecules considered here except for Li 2 . The interstitial orbitals found in the Li 3 +,0 molecules likely give rise to the non‐nuclear attractors/maxima observed in these molecules.
Chemistry↗
Study of the Effects of the Electric Field on Charging Measurements on Individual Micron-size Dust Grains by Secondary Electron Emissions
The dust charging by electron impact is an important dust charging process in Astrophysical, Planetary, and the Lunar environments. Low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available theoretical models for the calculation of SEE yield applicable for neutral, planar or bulk surfaces are generally based on Sternglass Equation. However, viable models for charging of individual dust grains do not exist at the present time. Therefore, the SEE yields have to be obtained by some experimental methods at the present time. We have conducted experimental studies on charging of individual micron size dust grains in simulated space environments using an electrodynamic balance (EDB) facility at NASA-MSFC. The results of our extensive laboratory study of charging of individual micron-size dust grains by low energy electron impact indicate that the SEE by electron impact is a very complex process expected to be substantially different from the bulk materials. It was found that the incident electrons may lead to positive or negative charging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration. In this paper we give a more elaborate discussion about the possible effects of the AC field in the EDB on dust charging measurements by comparing the secondary electron emission time-period (tau (sub em) (s/e)) with the time-period (tau (sub ac) (ms)) of the AC field cycle in the EDB that we have briefly addressed in our previous publication.
Tankosic, D.↗
Design study for a compact, two-stage, laser-plasma-based source of positron beams
Owing to their large accelerating gradients, plasma-based accelerators have attracted considerable interest as potential drivers for future, compact electron–positron colliders. Despite great progress achieved in plasma-based electron acceleration, positron acceleration still remains a challenging task, with an efficient positron source being the prerequisite for such acceleration. Here a concept for a compact, two-stage plasma-based positron source is discussed. In the first stage the positrons are created by a multi GeV electron beam produced by a laser-plasma accelerator interacting with a solid density foil. In the second stage the positrons are captured and accelerated in a plasma wave driven by either an electron beam or a laser pulse. Three potential configurations of such a source are considered: (i) a single electron beam is used for both the creation of positrons in the foil and for driving the wakefield in the second stage; (ii) a train of two electron beams is used: the positrons produced by the trailing beam in the foil are captured and accelerated in the second stage by the plasma wave generated by the leading beam; and (iii) a single electron beam is used to produce positrons in the foil and an independent laser pulse is coupled to the second stage to drive the plasma wave. In conclusion, these three configurations show different degrees of effectiveness with positron capture efficiency, varying from less than a percent to almost half of all produced positrons.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Langevin Dynamics modeling of gas-phase ion-ion recombination (Final Technical Report)
A self-consistent trajectory simulation approach to model MN reactions (Fig. 1) which incorporates the probability of electron transfer as a Monte Carlo operator (Fig. 2) was developed and published as Liu et al. J. Chem. Phys. 159, 114111 (2023). The electron transfer probability p ET estimated using the two-state Landau-Zener (LZ) theory was incorporated into classical trajectory simulations to elicit predictions of MN reaction cross-section σ (vacuum) or rate constant β (finite pressure). Electronic structure calculations with multireference configuration interaction (MRCI) and large correlation consistent basis sets were used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the incorporation of electron transfer probability and the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of neutral gas on ions. For H + – H - and Li + – H(D) - pairs, our approach quantitatively agrees with measured speed-dependent cross-sections for up to ~10 5 m/s. For the ion pair Ne + – Cl - , our predictions of the MN rate constant at ~1 torr are a factor of ~2 – 3 higher than the experimentally measured value. Similarly, for Xe + – F - in the pressure range of ~20000 – 80000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. The paradigm of using trajectory simulations to self-consistently model MN reactions is the basis for inclusion of additional non-classical, and static magnetic and electric field effects. Subsequent work, published as Roy et al. focused on modeling recombination rate constant for three ion pairs (rare gas Ar + cation and halide anions): Ar + – Cl - , Ar + – Br - , Ar + – I - , 2) considering spin-orbit couplings in the electronic structure calculations to obtain high-fidelity estimates of the electron transfer probability and incorporated within the classical trajectory simulations to elicit predictions. In addition to calculations of ion-ion recombination rate constants, a classical trajectory simulation technique (published as Roy et al. J. Chem. Phys. 162(9), 094104 (2023)) that uses quaternions to represent orientation of non-spherical particles (ions or aerosol particles) was developed to simulate the recombination of diatomic or more generally, polyatomic molecules. Finally, several other ion pairs such as Ne + – Cl - , Kr + – Cl - , were explored using the developed semi-classical trajectory simulations to understand various challenges in tackling electronic structure calculations. Using empirical approaches to parameterize the electron transfer radius, trajectory simulations were also used to probe the effect of ion number density on MN rate constant.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
The trapped radiation belts of Jupiter
The preliminary results from the Trapped Radiation Detector instruments of the University of California at San Diego aboard Pioneers 10 and 11 for making measurements in the Jupiter magnetosphere are reviewed. Attention is given to the instrument and the flyby trajectories and results of the following investigations are presented: interplanetary electrons of Jovian origin, the configuration of the magnetosphere, interactions between the trapped radiation belts and Jupiter's satellites, (absorption of trapped radiation, the effect of angular dimensions, and the injection of energetic radiation), the behavior of electrons in the inner Jupiter magnetosphere, and multiple peaks near Pioneer 11 periapsis.
Fillius, W.↗
Edge radiated temperature fluctuations across confinement regime transitions in favorable and unfavorable drift configurations at ASDEX Upgrade
Abstract The physics behind the difference in heating power threshold for the low to high confinement (L–H) transition between favorable ion B × ∇ B drift (toward active X -point) and unfavorable ion B × ∇ B drift (away from active X -point) magnetic configurations is a longstanding open question. In this work we show differences in edge ( ρ p o l = 0.95 –1.0) turbulence in matched heating power favorable and unfavorable magnetic configuration discharges using a correlation electron cyclotron emission diagnostic to measure radiated temperature ( T r a d ) fluctuations. During power matched L-mode phases, the edge T r a d fluctuations have higher amplitude in the unfavorable configuration plasma as compared to the favorable configuration plasma. The lower fluctuation amplitude in favorable configuration is observed concomitant with increased E × B shear, as compared to the unfavorable case. Although this turbulence is different in amplitude, it is similar in radial and frequency structure between favorable and unfavorable configurations and grows to the weakly coherent mode during the I-mode phase of the unfavorable configuration discharge. A broadband pedestal fluctuation is seen during an inter-ELM H-mode period of the favorable configuration discharge.
Physics↗
Magneto-electroluminescence response in 2D and 3D hybrid organic–inorganic perovskite light emitting diodes
We have studied the magneto-electroluminescence (MEL) response in light emitting diodes based on 2D-(PEA) 2 PbI 4 and 3D-MAPbI 3 hybrid organic–inorganic perovskites at cryogenic temperatures. We found that the MEL is negative, i.e., the EL decreases with the applied field strength, B. In addition, the MEL(B) response has a Lorentzian line shape whose width depends on the perovskite used. We interpret the MEL(B) response using the “Δg mechanism” in which the spin of the injected electron–hole (e–h) pairs oscillates between singlet and triplet configurations due to different precession frequencies of the electron and hole constituents that originate from the difference, Δg, in the electron and hole gyromagnetic constants, g. In this model, the MEL(B) linewidth is inversely proportional to the spin lifetime and Δg. The model used is validated by directly measuring the spin lifetime of photogenerated e–h pairs using the circularly polarized pump–probe transmission technique with 100 fs resolution.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Experimental Investigation of Charging Properties of Interstellar Type Silica Dust Grains by Secondary Electron Emissions
The dust charging by electron impact is an important dust charging processes in astrophysical and planetary environments. Incident low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grains, leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available classical theoretical models for calculations of SEE yields are generally applicable for neutral, planar, or bulk surfaces. These models, however, are not valid for calculations of the electron impact charging properties of electrostatically charged micron/submicron-size dust grains in astrophysical environments. Rigorous quantum mechanical models are not yet available, and the SEE yields have to be determined experimentally for development of more accurate models for charging of individual dust grains. At the present time, very limited experimental data are available for charging of individual micron-size dust grains, particularly for low energy electron impact. The experimental results on individual, positively charged, micron-size lunar dust grains levitated carried out by us in a unique facility at NASA-MSFC, based on an electrodynamic balance, indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (Abbas et al, 2010, 2012). In this paper, we discuss SEE charging properties of individual micron-size silica microspheres that are believed to be analogs of a class of interstellar dust grains. The measurements indicate charging of the 0.2m silica particles when exposed to 25 eV electron beams and discharging when exposed to higher energy electron beams. Relatively large size silica particles (5.2-6.82m) generally discharge to lower equilibrium potentials at both electron energies. These measurements conducted on silica microspheres are qualitatively similar in nature to our previous SEE measurements on lunar Apollo missions dust samples.
Tankosic, D.↗
Open Source Platform for Live Processing of High Data Rate Electron Microscopy (SBIR Phase I Award Topic 15, Subtopic B, Final Scientific / Technical Report)
4D scanning transmission electron microscopy (STEM) is experiencing a revolution both in terms of data size, and data veracity, as are many other areas of experimental data acquisition. This presents enormous opportunities to make new scientific discoveries, but is also hamstrung by aging software that is no longer fit for purpose. Experimental data acquisition platforms must make the same investments in software infrastructure that the simulation community made decades ago to take advantage of high-performance computing (HPC) if they hope to realize the full potential of the latest advances made in detector technology. This requires rethinking the design and deployment of hardware, moving away from small, fixed commodity computing capabilities with closed interfaces to open, modular, scalable systems designed for parallelism and throughput. The technical approach will leverage best-in-class open source technologies, and develop new approaches strategically to build an open source platform for experimental data acquisition targeting high data rate electron microscopy. The project will develop a software platform that uses the power and performance of modern HPC resources to ingest the large volume of data produced by electron microscopes using direct electron detectors. A set of configurable pipelines will be used to enable the processing to be tailored to the problem being investigated with builtin visualization of data at interactive rates. This project will leverage investments made by the DOE and other agencies to provide a powerful software platform for the experimental data community working with most powerful electron microscopes, such as 4D STEM detectors. It will create a platform that serves as a reference for the community. Permissive open source licensing will make the platform available to all, with a simple deployment strategy offering the ability to keep data close to where it is generated. This advanced software platform will require customization for each deployment, creating opportunities for software services that are typically offered to extend open source software platforms.
97 MATHEMATICS AND COMPUTING↗
Core electron temperature turbulence and transport during sawtooth oscillations in the DIII-D tokamak
Abstract Sawteeth are one of the concerning instabilities in ITER and future burning plasma experiments. Sawtooth dynamics and its interaction with broadband plasma turbulence has been a challenge for predictive simulations of core transport in future fusion devices. This study provides new observations of core turbulence behavior during sawtooth oscillations in DIII-D hydrogen L-mode neutral beam injection heated plasmas in an inner wall limited configuration. A strong correlation of electron temperature and density turbulence levels with the sawtooth oscillation phase has been observed at locations inside the T e inversion radius and/or safety factor q = 1 magnetic surface. The T e turbulence amplitude in the core during the sawtooth ramp exhibits a critical T e gradient behavior inside but not near the T e inversion radius/ q = 1 magnetic surface. The most unstable mode calculated from the trapped gyro-landau fluid turbulence simulations reveal a change from low- k ion-type to low-k electron-type modes from pre- to post- sawtooth crash time periods.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Experimental Investigation of the Near-Wall Region in the NASA HiVHAc EDU2 Hall Thruster
The HiVHAc propulsion system is currently being developed to support Discovery-class NASA science missions. Presently, the thruster meets the required operational lifetime by utilizing a novel discharge channel replacement mechanism. As a risk reduction activity, an alternative approach is being investigated that modifies the existing magnetic circuit to shift the ion acceleration zone further downstream such that the magnetic components are not exposed to direct ion impingement during the thruster's lifetime while maintaining adequate thruster performance and stability. To measure the change in plasma properties between the original magnetic circuit configuration and the modified, "advanced" configuration, six Langmuir probes were flush-mounted within each channel wall near the thruster exit plane. Plasma potential and electron temperature were measured for both configurations across a wide range of discharge voltages and powers. Measurements indicate that the upstream edge of the acceleration zone shifted downstream by as much as 0.104 channel lengths, depending on operating condition. The upstream edge of the acceleration zone also appears to be more insensitive to operating condition in the advanced configuration, remaining between 0.136 and 0.178 channel lengths upstream of the thruster exit plane. Facility effects studies performed on the original configuration indicate that the plasma and acceleration zone recede further upstream into the channel with increasing facility pressure. These results will be used to inform further modifications to the magnetic circuit that will provide maximum protection of the magnetic components without significant changes to thruster performance and stability.
Electric Propulsion↗
Capability in Theory, Modeling, and Validation for a Range of Innovative Fusion Concepts using High-Fidelity Moment-Kinetic Models
A computational modeling capability is created and available to the fusion community to understand and design lower-cost and innovative fusion concepts. The approach uses high- fidelity kinetic, moment-kinetic, and moment models and includes sophisticated plasma- boundary interactions. A majority of fusion-relevant simulations are performed with magnetohydrodynamic models and hybrid particle-in-cell codes, with limited-fidelity electron and kinetic physics. However, in fusion configurations like Z-pinches, field-reversed- configurations, plasma jet magneto-inertial fusion, spinning mirrors, and others, kinetic effects (both electron and ions) are critical to understand the physics and design scaling into the highly kinetic regime of a burning fusion plasma. Furthermore, as present fusion machines move towards a burning plasma regime, liquid-metal blankets are needed to handle first-wall heat- flux, reduce erosion, and eventually for energy conversion and fuel breeding. The work performed under this ARPA-E BETHE Capability Team advances the state-of-the-art in modeling and understanding plasma dynamics in fusion devices and its coupling with liquid-metal dynamics. These are critical areas of research for fusion energy to become realizable. To address these complex problems, we have leveraged and extended computational capabilities through the code, Gkeyll (developed jointly with Princeton Plasma Physics Laboratory and academic partners), for kinetic and moment modeling of fusion plasmas. The Concept Teams supported by this Capability Team include the Wisconsin High-field Axisymmetric Mirror (WHAM), Centrifugal Mirror Experiment (CFME), Plasma-Jet Magneto- Inertial Fusion (PJMIF), and solid and liquid wall plasma-material interaction studies relevant to a number of fusion concepts including Zap Energy’s Z-pinch. This software is open-source and available to the fusion community as a high-fidelity tool for the design of lower-cost fusion experiments. 3D gyrokinetic simulations of WHAM are now possible for long enough time scales to understand the evolution of interchange instabilities. 3D multi-fluid simulations of CMFE at higher Mach numbers are now possible for detailed design iterations with the goal of stability. The state-of-the-art in understanding shock formation and shock mitigation regimes in merging liners for PJMIF have been furthered by our kinetic simulations. Our novel models and frameworks studying plasma-material interaction by incorporating wall emission for various solid wall materials of relevance to pulsed and steady fusion concepts have advanced the state-of-the-art in our understanding of particle fluxes, heat fluxes, and other quantities at cathodes and anodes. The results from this work may explain discrepancies between experimental and theoretical predictions of achieved current densities in pulsed concepts such as Z-pinches. Another significant contribution of this Capability Team is the development and deployment of a novel experimental platform, LEX (Liquid Electrode eXperiment), at Virginia Tech to understand liquid metal free-surface response to electromagnetic pulses. The novel experiments along with model validation quantified the effect of different materials and sizes of liquid metal droplets on the radiative power balance of fusion plasmas for pulsed concepts. Furthermore, these experiments provided mitigation strategies for violent liquid metal response for high current pulses as would be expected in fusion regimes.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
CRADA Final Report: CRADA Number NFE-22-09330 with General Fusion
General Fusion is developing a magnetized target fusion (MTF) approach that involves compressing an initial magnetically confined plasma inside a cavity formed in liquid metal. This approach builds from concepts initially developed under the Linus program at the U.S. Naval Research Laboratory and combines it with advances from compact toroid experiment (CTX) and sustained spheromak plasma experiment (SSPX) in compact toroid plasmas and coaxial Marshall gun systems. Modeling the tokamak during compression is central to designing a successful MTF device. The plasma is formed by coaxial helicity injection in the General Fusion device. Immediately after formation, the plasma has a diverted tokamak configuration with a single null. As the wall moves inwards, the plasma is repelled from the conducting surface and driven inwards by currents induced by its magnetic field in the liquid metal wall. As the liquid metal closes (or bridges) the opening of the coaxial plasma injector, the magnetic field topology alters to remove the null. Due to this, the plasma moves from a diverted to a wall-limited configuration. The liquid metal liner continues to close in and change shape, reducing in radius by a factor of ten at the peak of plasma compression. A model of the MTF plasma must be able to handle this continually varying geometry, and to be predictive, it must faithfully include the real imperfections arising in the process. In this project, we pursued a Monte Carlo approach to closures for MHD by computing kinetic electron trajectories in an MHD plasma background from simulations of GF devices. This requires enhancing the capabilities of the KORC-T code for running large ensembles of kinetic trajectories by porting it to GPU architectures and enabling workflows for large ensembles on OLCF machines. With these capabilities, it is possible to produce a large library of kinetic calculations of electron orbits evolving in plasma configurations spanning the magnetic configurations and plasma density profiles, including non-axisymmetry, arising in the General Fusion’s existing PI3 spherical tokamak device. Using ensembles will capture particles passing a single point in space in a given magnetic configuration, and the entire dataset will cover a range of global magnetic field geometries. By sampling around many starting points, this dataset will capture the spatial dependence of the plasma parameters. From this large dataset, it is possible to produce a reduced model for the kinetic effects not captured in MHD.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗