Influence of Counting and Response Function Uncertainties on Energy Spectra Parameter Distributions
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Heliospheric and Magnetospheric Physics↗
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Linearized Pair-Density Functional Theory for Vertical Excitation Energies
Multiconfiguration pair-density functional theory (MC-PDFT) is a computationally efficient method that computes the energies of electronic states in a state specific or state average framework via an on-top functional. However, MC-PDFT does not include state interaction among these states since the final energies do not come from the diagonalization of an effective model-space Hamiltonian. Recently, multistate extensions such as linearized PDFT (L-PDFT) have been developed to accurately model the potentials near conical intersections and avoided crossings. However, there has not been any systematic study evaluating their performance for predicting vertical excitations at the equilibrium geometry of a molecule, when the excited states are generally well separated. In this paper, we report the performance of L-PDFT on the extensive QUESTDB data set of vertical excitations using a database of automatically selected active spaces. We show that L-PDFT performs well on all these excitations and successfully reproduces the performance of MC-PDFT. These results further demonstrate the potential of L-PDFT, as its scaling is constant with the number of states included in the state-average manifold, whereas MC-PDFT scales linearly in this regard.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Radiative strength functions from the energy-localized Brink-Axel hypothesis
Radiative strength functions (RSFs) model the bulk electromagnetic response of highly excited nuclei and are critical inputs for statistical reaction codes. In this paper, we present a definition of the RSF that is consistent with Hauser-Feshbach reaction codes and that can be efficiently computed with the shell model using the Lanczos strength-function (LSF) method. Here, we introduce a variant of the shell-model LSF method that exploits the energy-localized Brink-Axel hypothesis, which makes it possible to compute both electric and magnetic RSFs across all energies relevant to capture reactions. We verify agreement with the conventional definition of RSFs with benchmark calculations of 24 Mg and then present novel results for 56 Fe. For 56 Fe we find that (i) the 𝑀1 RSF shape evolves smoothly with excitation energy, consistent with the energy-localized Brink-Axel hypothesis; (ii) both 𝑀1 and 𝐸1 transitions contribute significantly to the radiative strength below the photoabsorption threshold; and (iii) within the sdpf model space, the strength below 3 MeV observed in Oslo-type experiments cannot be fully reproduced. These results pave the way for a coherent microscopic description of RSFs and further motivate the use of energy-dependent RSFs in modern reaction codes.
Physics - Nuclear physics and radiation physics↗
Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations
We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization
Layered transition metal phosphates and phosphites (TMPs) are a class of 2D materials bound together via van der Waals interactions. Through simple functionalization, band energies can be systematically controlled.
charge transport↗
Performance characteristics according to the radial position of gas distributor holes in a low-power cylindrical Hall thruster
The effect of radial position of gas holes in the distributor on the performance of cylindrical Hall thruster was investigated. A series of gas distributors with different radial positions (R{sub g}) of holes were designed in the experiment. The results show that the larger R{sub g} leads to the higher ion current and electron current; meanwhile, the beam angle in plume is narrowed. Nevertheless, the peak energy in ion energy distribution function increases, together with the narrowing of ion energy distribution function. As a result, the overall performance is enhanced. It is suggested that the growing of R{sub g} could lead to the movement of the main ionization region towards anode, which could promote ion velocity and the clearer separation of acceleration region from ionization region. This work can provide some optimal design ideas to improve the performance of the thruster.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Fission barriers and other characteristics of nuclei from the uranium region
Fission barriers in nuclei belonging to the uranium region and their other characteristics are calculated on the basis of the FaNDF{sup 0} energy density functional. In particular, the neutron-separation energies S{sub n} and S{sub 2n}, the proton-separation energies S{sub p}, and the beta-transition energiesQ{sub β} are calculated for uranium, neptunium, and plutonium isotopes. In addition, the deformation energies and parameters of these nuclei are presented along with their radii. A comparison with the predictions of the Skyrme–Hartree–Fock method implemented with several versions of the Skyrme energy density functionals is performed. The role of the octupole deformation β{sub 3} is studied for the {sup 238}U nucleus. It is shown that this deformation does not have any significant effect on the first-barrier height B{sup (1)}{sub f} or ground-state properties. At the same time, the second-barrier height B(2) f decreases by a factor of about two upon taking into account β{sub 3}. A phase transition at A ~ 260 is found for the three isotopic chains being considered: this point is a bifurcation point at which B{sup (1)}{sub f} (A) forks into two curves. Of these, the curve B{sup (2)}{sub f} (A) splits from it, prolonging the former curve for B{sup (1)}{sub f} (A) almost continuously, whereas the curve for B{sup (1)}{sub f} (A) itself goes down sharply.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Tracking tumor boundary in MV-EPID images without implanted markers: A feasibility study
Purpose: To develop a markerless tracking algorithm to track the tumor boundary in megavoltage (MV)-electronic portal imaging device (EPID) images for image-guided radiation therapy. Methods: A level set method (LSM)-based algorithm is developed to track tumor boundary in EPID image sequences. Given an EPID image sequence, an initial curve is manually specified in the first frame. Driven by a region-scalable energy fitting function, the initial curve automatically evolves toward the tumor boundary and stops on the desired boundary while the energy function reaches its minimum. For the subsequent frames, the tracking algorithm updates the initial curve by using the tracking result in the previous frame and reuses the LSM to detect the tumor boundary in the subsequent frame so that the tracking processing can be continued without user intervention. The tracking algorithm is tested on three image datasets, including a 4-D phantom EPID image sequence, four digitally deformable phantom image sequences with different noise levels, and four clinical EPID image sequences acquired in lung cancer treatment. The tracking accuracy is evaluated based on two metrics: centroid localization error (CLE) and volume overlap index (VOI) between the tracking result and the ground truth. Results: For the 4-D phantom image sequence, the CLE is 0.23 ± 0.20 mm, and VOI is 95.6% ± 0.2%. For the digital phantom image sequences, the total CLE and VOI are 0.11 ± 0.08 mm and 96.7% ± 0.7%, respectively. In addition, for the clinical EPID image sequences, the proposed algorithm achieves 0.32 ± 0.77 mm in the CLE and 72.1% ± 5.5% in the VOI. These results demonstrate the effectiveness of the authors’ proposed method both in tumor localization and boundary tracking in EPID images. In addition, compared with two existing tracking algorithms, the proposed method achieves a higher accuracy in tumor localization. Conclusions: In this paper, the authors presented a feasibility study of tracking tumor boundary in EPID images by using a LSM-based algorithm. Experimental results conducted on phantom and clinical EPID images demonstrated the effectiveness of the tracking algorithm for visible tumor target. Compared with previous tracking methods, the authors’ algorithm has the potential to improve the tracking accuracy in radiation therapy. In addition, real-time tumor boundary information within the irradiation field will be potentially useful for further applications, such as adaptive beam delivery, dose evaluation.
60 APPLIED LIFE SCIENCES↗
Electron energy distributions and electron impact source functions in Ar/N{sub 2} inductively coupled plasmas using pulsed power
In plasma materials processing, such as plasma etching, control of the time-averaged electron energy distributions (EEDs) in the plasma allows for control of the time-averaged electron impact source functions of reactive species in the plasma and their fluxes to surfaces. One potential method for refining the control of EEDs is through the use of pulsed power. Inductively coupled plasmas (ICPs) are attractive for using pulsed power in this manner because the EEDs are dominantly controlled by the ICP power as opposed to the bias power applied to the substrate. In this paper, we discuss results from a computational investigation of EEDs and electron impact source functions in low pressure (5–50 mTorr) ICPs sustained in Ar/N{sub 2} for various duty cycles. We find there is an ability to control EEDs, and thus source functions, by pulsing the ICP power, with the greatest variability of the EEDs located within the skin depth of the electromagnetic field. The transit time of hot electrons produced in the skin depth at the onset of pulse power produces a delay in the response of the EEDs as a function of distance from the coils. The choice of ICP pressure has a large impact on the dynamics of the EEDs, whereas duty cycle has a small influence on time-averaged EEDs and source functions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Characterization and Analysis of the Energy-Reporting Accuracy of Connected Devices
Emerging energy-efficient building systems increasingly exhibit greater functionality, often requiring multiple operating modes (e.g. white-tunability for lighting products and data traffic for devices with networked, integrated sensors). This increased functionality makes energy consumption estimates more complex. Given that these functions consume energy, the energy performance of such building systems is dependent on what operating modes they use and how much time they spend in each mode. Devices and systems that can report their own energy consumption mitigate this energy-performance uncertainty. This study explores the energy-reporting accuracy of market-available connected electrical outlets. The study considers two residential-market products (five units each, one outlet per unit) and three commercial-market products (two units each, 18 to 24 outlets per unit) with the ability to report power drawn and/or energy consumed by devices connected to their receptacles. The products were purchased through typical market channels. Pacific Northwest National Laboratory (PNNL) conducted testing in December 2018 at its Connected Lighting Test Bed (CLTB), using a custom-developed test setup and method adapted from industry standards. The setup collected energy-consumption data reported by the outlet devices under test (DUTs) at one-minute intervals and compared that data with measurements taken by a reference meter over a range of test conditions. The residential products reported power draw but not interval or cumulative energy consumption. The commercial products reported both power draw and cumulative energy consumption. Relative reporting error (RRE) was calculated for all measurements, and analysis of the results revealed variations across devices and test conditions. The total number of measurements (50 for each residential product, 60 for each commercial product) offers an appreciable comparison of performance at the make/model level. The average RRE of the residential products derived from reported power draw was -0.02% and -1.20%. The average RRE for two of the three the commercial products derived from reported power draw was worse than those of the residential products (-2.40%, -2.72%, -0.36%). The internal integration of power over time, used to calculate cumulative energy consumption, typically occurs at current and voltage sampling rates much higher than once per minute. This suggests that the average commercial-product RRE derived from reported energy consumption should be very consistent and better than performance based on reported power draw. However, the RRE derived from reported energy consumption varied significantly across the three makes of commercial-market products and was uniformly less accurate than performance based on reported power draw. Subsequent analysis identified a number of root causes for this decrease in performance, most of which were related to reporting resolution. The goals of this study are to generate awareness of building systems capable of reporting their own energy consumption, further interest in the value of energy data for a variety of uses, draw attention to how the accuracy of reported metrics can be characterized, and quantify the performance variation found in marketavailable products. The results of this study and subsequent related work may be relevant to stakeholders in industry-specification and standards-development organizations. The methods this study employs could inform test and measurement procedures and performance classifications for connected outlets, lighting products, and other building systems capable of reporting their own energy consumption. The study concludes with stakeholder recommendations, including the following: • Energy-reporting device and system manufacturers developing products that report energy consumption should characterize the accuracy of reported metrics using a reference meter calibrated by an independent laboratory that was accredited by an ILAC MRA signatory (and whose scope of accreditation explicitly covers energy measurement), and should include this information on product data sheets. • Standards and specification development organizations should develop application-specific performance classifications that end users can understand and relate to their energy-data use needs (e.g., 2% accuracy class for utility streetlight energy billing needs, or 10% accuracy class for ESCO performance verification needs). • Current or potential owners, operators, and specifiers of energy-reporting building systems should rigorously analyze the dependency of current and planned energy-data use cases on accuracy, noting in particular the dependence (or lack thereof) on relative vs. absolute accuracy, and on trueness vs. precision (i.e., repeatability), and should communicate use-case needs to industry standards and specification organizations.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Characterization and Analysis of the Energy-Reporting Accuracy of Connected Devices
Emerging energy-efficient building systems increasingly exhibit greater functionality, often requiring multiple operating modes (e.g. white-tunability for lighting products and data traffic for devices with networked, integrated sensors). This increased functionality makes energy consumption estimates more complex. Given that these functions consume energy, the energy performance of such building systems is dependent on what operating modes they use and how much time they spend in each mode. Devices and systems that can report their own energy consumption mitigate this energy-performance uncertainty. This study explores the energy-reporting accuracy of market-available connected electrical outlets. The study considers two residential-market products (five units each, one outlet per unit) and three commercial-market products (two units each, 18 to 24 outlets per unit) with the ability to report power drawn and/or energy consumed by devices connected to their receptacles. The products were purchased through typical market channels. Pacific Northwest National Laboratory (PNNL) conducted testing in December 2018 at its Connected Lighting Test Bed (CLTB), using a custom-developed test setup and method adapted from industry standards. The setup collected energy-consumption data reported by the outlet devices under test (DUTs) at one-minute intervals and compared that data with measurements taken by a reference meter over a range of test conditions. The residential products reported power draw but not interval or cumulative energy consumption. The commercial products reported both power draw and cumulative energy consumption. Relative reporting error (RRE) was calculated for all measurements, and analysis of the results revealed variations across devices and test conditions. The total number of measurements (50 for each residential product, 60 for each commercial product) offers an appreciable comparison of performance at the make/model level. The average RRE of the residential products derived from reported power draw was -0.02% and -1.20%. The average RRE for two of the three the commercial products derived from reported power draw was worse than those of the residential products (-2.40%, -2.72%, -0.36%). The internal integration of power over time, used to calculate cumulative energy consumption, typically occurs at current and voltage sampling rates much higher than once per minute. This suggests that the average commercial-product RRE derived from reported energy consumption should be very consistent and better than performance based on reported power draw. However, the RRE derived from reported energy consumption varied significantly across the three makes of commercial-market products and was uniformly less accurate than performance based on reported power draw. Subsequent analysis identified a number of root causes for this decrease in performance, most of which were related to reporting resolution. The goals of this study are to generate awareness of building systems capable of reporting their own energy consumption, further interest in the value of energy data for a variety of uses, draw attention to how the accuracy of reported metrics can be characterized, and quantify the performance variation found in marketavailable products. The results of this study and subsequent related work may be relevant to stakeholders in industry-specification and standards-development organizations. The methods this study employs could inform test and measurement procedures and performance classifications for connected outlets, lighting products, and other building systems capable of reporting their own energy consumption. The study concludes with stakeholder recommendations, including the following: • Energy-reporting device and system manufacturers developing products that report energy consumption should characterize the accuracy of reported metrics using a reference meter calibrated by an independent laboratory that was accredited by an ILAC MRA signatory (and whose scope of accreditation explicitly covers energy measurement), and should include this information on product data sheets. • Standards and specification development organizations should develop application-specific performance classifications that end users can understand and relate to their energy-data use needs (e.g., 2% accuracy class for utility streetlight energy billing needs, or 10% accuracy class for ESCO performance verification needs). • Current or potential owners, operators, and specifiers of energy-reporting building systems should rigorously analyze the dependency of current and planned energy-data use cases on accuracy, noting in particular the dependence (or lack thereof) on relative vs. absolute accuracy, and on trueness vs. precision (i.e., repeatability), and should communicate use-case needs to industry standards and specification organizations.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Production of Th 229 for medical applications: Excitation functions of low-energy protons on Th 232 targets
As a part of a general program to evaluate production routes for 229 Th, we studied production of 229 Th via proton-induced reactions on 232 Th targets bombarded with low-energy protons, E p ≤ 40MeV. The reported excitation functions include those for proton-induced reactions on natural thorium yielding to 228,229,230&232 Pa isotopes; 232 Th( p,xn ) reactions, where x=1, 3, 4, and 5, at proton energy ranges of 12–40 MeV. Although the data for 232 Th(p,n) 228 Pa, 232 Th(p,3n) 230 Pa, and 232 Th(p,5n) 232 Pa reactions were deduced by direct analysis of the thorium foils after irradiation, the data for 232 Th(p,4n) 229 Pa were obtained by radiochemical techniques. The half-life of 229 Pa was evaluated and determined to be 1.55 ± 0.01 d. Further, the α-branching ratio, α/(α + EC) of 229 Pa was evaluated to be 0.53 ± 0.10% by allowing 229 Pa to decay for ~7d, then chemically extracting and quantifying the 225 Ac (t 1/2 = 10.0±0.1d) from 229 Pa samples. In addition, we report the effective production cross section of 229 Th in a thick 232 Th target in the proton energy range of 23–33 MeV. The peak of the excitation function for the 232 Th(p,4n) 229 Pa reaction occurs at 162 ± 14 mb and E p =29.7±0.5MeV. This is only slightly larger than the effective cross section for the 232 Th(p,x) 229 Th reaction (obtained from a thick target experiment). This data indicates that the 232 Th(p,4n) 229 Pa reaction is the major reaction pathway for the cumulative 232 Th(p,x) 229 Th reaction cross section in this energy range. The measured cross sections were compared with theoretical cross sections using the simulation codes Particle and Heavy Ion Transport code System (PHITS) and Monte Carlo Neutral Particle 6 (MCNP6). Furthermore, at proton energy ranges of 12–33 MeV, the cumulative excitation function predicted by PHITS for the reactions leading to 229 Th was in close agreement with the experimental function, whereas the function predicted by MCNP6 was a factor of two higher at the peak of the excitation function.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Solar wind control of auroral zone geomagnetic activity
Solar wind magnetosphere energy coupling functions are analyzed using linear prediction filtering with 2.5 minute data. The relationship of auroral zone geomagnetic activity to solar wind power input functions are examined, and a least squares prediction filter, or impulse response function is designed from the data. Computed impulse response functions are observed to have characteristics of a low pass filter with time delay. The AL index is found well related to solar wind energy functions, although the AU index shows a poor relationship. High frequency variations of auroral indices and substorm expansions are not predictable with solar wind information alone, suggesting influence by internal magnetospheric processes. Finally, the epsilon parameter shows a poorer relationship with auroral geomagnetic activity than a power parameter, having a VBs solar wind dependency.
Clauer, C. R.↗
Energy spectra and wave function of trigonometric Rosen-Morse potential as an effective quantum chromodynamics potential in D-dimensions
The Energy Spectra and Wave Function of Schrodinger equation in D-Dimensions for trigonometric Rosen-Morse potential were investigated analytically using Nikiforov-Uvarov method. This potential captures the essential traits of the quark-gluon dynamics of Quantum Chromodynamics. The approximate energy spectra are given in the close form and the corresponding approximate wave function for arbitrary l-state (l ≠ 0) in D-dimensions are formulated in the form of differential polynomials. The wave function of this potential unnormalizable for general case. The wave function of this potential unnormalizable for general case. The existence of extra dimensions (centrifugal factor) and this potential increase the energy spectra of system.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Large-signal Stability Analysis of Grid-forming Inverters with Equivalent-circuit Models
Here, this paper proposes an energy function-based direct method for large-signal stability assessment of grid-forming (GFM) inverters leveraging an equivalent-circuit representation of all involved control- and physical-layer dynamics. Three different primary controls, a standard inner-current outer-voltage cascaded-control architecture, output LCL filter, and reference-current saturation limiting are featured in the modeling and analysis framework. A composite energy function for the GFM inverter is obtained by summing up individual energy contributions gleaned from the circuit representation. The approach can readily be generalized to different primary controls, output-filter arrangements, and current limiters since it is based on a circuit-theoretic foundation. Numerical simulations validate the efficacy of the approach in estimating the critical clearing time following a large-signal disturbance.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Real-space Kohn–Sham density functional theory for complex energy applications
Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and recent developments, and showcases applications in complex nano systems. We aim to provide a perspective on the trajectory of real-space KS-DFT as an emerging tool for computational chemistry and materials science in the exascale era.
Zhang, Zeyi↗
Orbital-Free Quantum Simulation Methods for Application to Warm Dense Matter (Final Technical Report)
Predictive simulations for prediction of condensed system behavior in state conditions far from ambient is increasingly crucial to DOE priorities. Warm dense matter (WDM) is the paradigm: temperature T > 1-15 eV, pressures P to 1 Mbar or greater. Experiments under such state conditions are difficult and costly. We summarize work driven by the need and opportunity to make free-energy density functional theory (DFT) as powerful a tool for ab initio simulation of matter under such extreme conditions as ground state DFT is for ordinary matter Advancing orbital-free DFT (OF-DFT) to eliminate the Kohn-Sham (KS) scaling bottleneck in such simulations is the other priority. The concurrent challenge for both goals is the intrinsic complexity of WDM. We summarize 15 years of successes and major progress on (1) free energy exchange-correlation functionals; (2) non-interacting free energy functionals (counterpart to T=0 Kohn-Sham kinetic energy density functionals); (3) rigorous results and constraints for free-energy DFT; (4) software for free energy DFT calculations in both conventional Kohn-Sham and OF-DFT form; (5) de-orbitalization of advanced orbital-dependent ground state functionals for use in OF-DFT; (6) demonstration calculations; (7) ancillary achievements (e.g. major review articles, secondary explorations motivated by primary goals).
36 MATERIALS SCIENCE↗
The relation between ionization yields, cross sections and loss functions.
Three energy dependent quantities examined for gases, describing relation between ionization yields, cross section and loss functions
Green, A. E. S.↗