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At least 991 records · Page 55

Construction of generalized quasilinear diffusion coefficient using neural networks with physical restrictions

The quasilinear diffusion coefficient (D QL ) derived from our machine learning framework shows comparable trends with the ground truth D QL obtained from GENRAY-CQL3D simulations. Additionally, for the strong absorption cases, the radial current drive profiles generated using the D QL from our model exhibit consistent behavior with those obtained from the original simulation. These findings indicate the potential of our surrogate modeling approach with physical restrictions to replicate key wave–plasma interaction characteristics while reducing computational costs. Traditionally, calculating D QL for wave–particle interactions relies on computationally intensive wave simulations coupled with Fokker–Planck solvers. To address this challenge, we developed a machine learning-based surrogate model with physical restrictions derived from cold plasma theory and bounce-averaged damping effects. First, we establish the propagation domain of Lower Hybrid Waves in the (N∥, ρ) space by identifying the accessibility limit and determining the upper and lower bounds of N∥ using the Potential Power Deposition (PPD) method. Subsequently, leveraging a database constructed using Latin hypercube sampling alongside the underlying physical restrictions (e.g. PPD), machine learning methods including U-Net and Recurrent Neural Networks are employed to design a physics-restricted machine learning framework capable of reconstructing D QL .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Automated Approach for Construction of Long-Term, Data-Intensive Watershed Models

Watershed models such as the Hydrological Simulation Program in FORTRAN (HSPF) are frequently used to analyze large-scale water quantity and water quality issues. The construction of HSPF models is a difficult and time-consuming process, because it requires compilation of extensive quantities of data into formatted files followed by a simultaneous fitting of many uncertain parameters. Because of these complications, studies are often limited to calibration periods of only a few years even when analyzing long time-scale issues such as climate and land-use changes that are difficult or impossible to reproduce. High-level, open source programming languages provide an environment for automating the extraction and processing of various sources of data in addition to the calibration process required by HSPF. Recently developed software can be used to build HSPF input files, run simulations, and postprocess simulation results using the Python programming language. The combination of tools in Python, public data sets on the Internet, and software extensions enables rapid development of long-term, reproducible, and sophisticated models for new hydrologic insight. Herein, the utility of these tools is illustrated by developing an automated 30-year HSPF model with a Nash-Sutcliffe efficiency of 0.88 for monthly flows and 0.75 for daily flows in a simulation time of approximately 3h. The integration of HSPF with a high-level programming language creates opportunities to more rigorously explore model assumptions, calibration methods, and alternative data sets.

Lampert, Dave J↗

Construction of SAGA HIMAT for carbon ion cancer therapy

SAGA HIMAT is now under construction in Tosu city, Saga prefecture, Kyushu island, Japan. It will open in 2013 and become the fourth carbon ion beam cancer therapy center in Japan. It is a collaborative project among the local governments, industries and universities in northern Kyushu area.

43 PARTICLE ACCELERATORS↗

Group theoretical construction of planar noncommutative phase spaces

Noncommutative phase spaces are generated and classified in the framework of centrally extended anisotropic planar kinematical Lie groups as well as in the framework of noncentrally abelian extended planar absolute time Lie groups. Through these constructions the coordinates of the phase spaces do not commute due to the presence of naturally introduced fields giving rise to minimal couplings. By symplectic realizations methods, physical interpretations of generators coming from the obtained structures are given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms

Modified Shepard interpolation based on second order Taylor series expansions has proven to be a flexible tool for constructing potential energy surfaces in a range of situations. Extending this to gas–surface dynamics where surface atoms are allowed to move represents a substantial increase in the dimensionality of the problem, reflected in a dramatic increase in the computational cost of the required Hessian (matrix of second derivatives) evaluations. This work demonstrates that using approximate Hessians derived from well known Hessian update formulae and a single accurate Hessian can provide an effective way to avoid this expensive accurate Hessian determination.

74 ATOMIC AND MOLECULAR PHYSICS↗

Total photoionization cross-sections of excited electronic states by the algebraic diagrammatic construction-Stieltjes-Lanczos method

Here, we extend the L{sup 2} ab initio method for molecular photoionization cross-sections introduced in Gokhberg et al. [J. Chem. Phys. 130, 064104 (2009)] and benchmarked in Ruberti et al. [J. Chem. Phys. 139, 144107 (2013)] to the calculation of total photoionization cross-sections of molecules in electronically excited states. The method is based on the ab initio description of molecular electronic states within the many-electron Green's function approach, known as algebraic diagrammatic construction (ADC), and on the application of Stieltjes-Chebyshev moment theory to Lanczos pseudospectra of the ADC electronic Hamiltonian. The intermediate state representation of the dipole operator in the ADC basis is used to compute the transition moments between the excited states of the molecule. We compare the results obtained using different levels of the many-body theory, i.e., ADC(1), ADC(2), and ADC(2)x for the first two excited states of CO, N{sub 2}, and H{sub 2}O both at the ground state and the excited state equilibrium or saddle point geometries. We find that the single excitation ADC(1) method is not adequate even at the qualitative level and that the inclusion of double electronic excitations for description of excited state photoionization is essential. Moreover, we show that the use of the extended ADC(2)x method leads to a substantial systematic difference from the strictly second-order ADC(2). Our calculations demonstrate that a theoretical modelling of photoionization of excited states requires an intrinsically double excitation theory with respect to the ground state and cannot be achieved by the standard single excitation methods with the ground state as a reference.

74 ATOMIC AND MOLECULAR PHYSICS↗

Construction of a solenoid used on a magnetized plasma experiment

Creating magnetized jets in the laboratory is relevant to studying young stellar objects, but generating these types of plasmas within the laboratory setting has proven to be challenging. Here, we present the construction of a solenoid designed to produce an axial magnetic field with strengths in the gap of up to 5 T. This novel design was a compact 75 mm × 63 mm × 88 mm, allowing it to be placed in the Titan target chamber. As a result, it was robust, surviving over 50 discharges producing fields ≲ 5 T, reaching a peak magnetic field of 12.5 T.

42 ENGINEERING↗

The design and construction of a high-resolution velocity-map imaging apparatus for photoelectron spectroscopy studies of size-selected clusters

A new velocity-map imaging apparatus equipped with a laser-vaporization supersonic cluster source and a time-of-flight mass spectrometer is described for high-resolution photoelectron spectroscopy studies of size-selected cluster anions. Vibrationally cold anion clusters are produced using a laser-vaporization supersonic cluster source, size-selected by a time-of-flight mass spectrometer, and then focused co-linearly into the interaction zone of the high-resolution velocity-map imaging (VMI) system. The multilens VMI system is optimized via systematic simulations and can reach a resolution of 1.2 cm{sup −1} (FWHM) for near threshold electrons while maintaining photoelectron kinetic energy resolutions (ΔKE/KE) of ∼0.53% for higher energy electrons. The new VMI lens has superior focusing power over a large energy range, yielding highly circular images with distortions no larger than 1.0025 between the long and short radii. The detailed design, simulation, construction, testing, and performance of the high-resolution VMI apparatus are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Performance and characteristics of a high pressure, high temperature capillary cell with facile construction for operando x-ray absorption spectroscopy

We demonstrate the use of commercially available fused silica capillary and fittings to construct a cell for operando X-ray absorption spectroscopy (XAS) for the study of heterogeneously catalyzed reactions under high pressure (up to 200 bars) and high temperature (up to 280 °C) conditions. As the first demonstration, the cell was used for CO{sub 2} hydrogenation reaction to examine the state of copper in a conventional Cu/ZnO/Al{sub 2}O{sub 3} methanol synthesis catalyst. The active copper component of the catalyst was shown to remain in the metallic state under supercritical reaction conditions, at 200 bars and up to 260 °C. With the coiled heating system around the capillary, one can easily change the length of the capillary and control the amount of catalyst under investigation. With precise control of reactant(s) flow, the cell can mimic and serve as a conventional fixed-bed micro-reactor system to obtain reliable catalytic data. This high comparability of the reaction performance of the cell and laboratory reactors is crucial to gain insights into the nature of actual active sites under technologically relevant reaction conditions. The large length of the capillary can cause its bending upon heating when it is only fixed at both ends because of the thermal expansion. The degree of the bending can vary depending on the heating mode, and solutions to this problem are also presented. Furthermore, the cell is suitable for Raman studies, nowadays available at several beamlines for combined measurements. A concise study of CO{sub 2} phase behavior by Raman spectroscopy is presented to demonstrate a potential of the cell for combined XAS-Raman studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Construction of the noncommutative complex ball

We describe the construction of the noncommutative complex ball whose commutative analog is the Hermitian symmetric space D = SU(m, 1)/U(m), with the method of coherent state quantization. In the commutative limit, we obtain the standard manifold. We also consider a quantum field theory model on the noncommutative manifold.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Direct comparative study on the energy level alignments in unoccupied/occupied states of organic semiconductor/electrode interface by constructing in-situ photoemission spectroscopy and Ar gas cluster ion beam sputtering integrated analysis system

Through the installation of electron gun and photon detector, an in-situ photoemission and damage-free sputtering integrated analysis system is completely constructed. Therefore, this system enables to accurately characterize the energy level alignments including unoccupied/occupied molecular orbital (LUMO/HOMO) levels at interface region of organic semiconductor/electrode according to depth position. Based on Ultraviolet Photoemission Spectroscopy (UPS), Inverse Photoemission Spectroscopy (IPES), and reflective electron energy loss spectroscopy, the occupied/unoccupied state of in-situ deposited Tris[4-(carbazol-9-yl)phenyl]amine (TCTA) organic semiconductors on Au (E{sub LUMO}: 2.51 eV and E{sub HOMO}: 1.35 eV) and Ti (E{sub LUMO}: 2.19 eV and E{sub HOMO}: 1.69 eV) electrodes are investigated, and the variation of energy level alignments according to work function of electrode (Au: 4.81 eV and Ti: 4.19 eV) is clearly verified. Subsequently, under the same analysis condition, the unoccupied/occupied states at bulk region of TCTA/Au structures are characterized using different Ar gas cluster ion beam (Ar GCIB) and Ar ion sputtering processes, respectively. While the Ar ion sputtering process critically distorts both occupied and unoccupied states in UPS/IPES spectra, the Ar GCIB sputtering process does not give rise to damage on them. Therefore, we clearly confirm that the in-situ photoemission spectroscopy in combination with Ar GCIB sputtering allows of investigating accurate energy level alignments at bulk/interface region as well as surface region of organic semiconductor/electrode structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

B-spline algebraic diagrammatic construction: Application to photoionization cross-sections and high-order harmonic generation

We present the first implementation of the ab initio many-body Green's function method, algebraic diagrammatic construction (ADC), in the B-spline single-electron basis. B-spline versions of the first order [ADC(1)] and second order [ADC(2)] schemes for the polarization propagator are developed and applied to the ab initio calculation of static (photoionization cross-sections) and dynamic (high-order harmonic generation spectra) quantities. We show that the cross-section features that pose a challenge for the Gaussian basis calculations, such as Cooper minima and high-energy tails, are found to be reproduced by the B-spline ADC in a very good agreement with the experiment. We also present the first dynamic B-spline ADC results, showing that the effect of the Cooper minimum on the high-order harmonic generation spectrum of Ar is correctly predicted by the time-dependent ADC calculation in the B-spline basis. The present development paves the way for the application of the B-spline ADC to both energy- and time-resolved theoretical studies of many-electron phenomena in atoms, molecules, and clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fourier-transform spectroscopy and potential construction of the (2){sup 1}Π state in KCs

The paper presents an empirical pointwise potential energy curve (PEC) of the (2){sup 1}Π state of the KCs molecule constructed by applying the Inverted Perturbation Approach routine. The experimental term values in the energy range E(v′, J′) ∈ [15 407; 16 579] cm{sup −1} involved in the fit were based on Fourier-Transform spectroscopy data obtained with 0.01 cm{sup −1} accuracy from the laser-induced (2){sup 1}Π → X{sup 1}Σ{sup +} fluorescence spectra. Buffer gas Ar was used to facilitate the appearance of rotation relaxation lines in the spectra, thus enlarging the (2){sup 1}Π data set and allowing determination of the Λ-splitting constants. The data set included vibrational v′ ∈ [0, 28] and rotational J′ ∈ [7, 274] quantum numbers covering about 67% of the potential well. The present PEC reproduces the overall set of data included in the fit with a standard deviation of 0.5 cm{sup −1}. The obtained value of the Λ-doubling constant q = + 1.8 × 10{sup −6} cm{sup −1} for J′ > 50 and v′ ∈ [0, 6] is in an excellent agreement with q = + 1.84 × 10{sup −6} cm{sup −1} reported in Kim, Lee, and Stolyarov [J. Mol. Spectrosc. 256, 57-67 (2009)].

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Toward construction of the unified lepton-nucleus interaction model from a few hundred MeV to GeV region

Next generation neutrino oscillation experiments will need a quantitative understanding of neutrino-nucleus interaction far better than ever. Kinematics covered by the relevant neutrino-nucleus interaction spans wide region, from the quasi-elastic, through the resonance region, to the deeply inelastic scattering region. The neutrino-nucleus interaction in each region has quite different characteristics. Obviously, it is essential to combine different expertise to construct a unified model that covers all the kinematical region of the neutrino-nucleus interaction. Recently, several experimentalists and theorists got together to form a collaboration to tackle this problem. In this contribution, we report the collaboration’s recent activity and a goal in near future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Construction of photon-added spin coherent states and their statistical properties

In the present work, we construct and investigate some properties of the photon-added spin coherent states (PA-SCSs). The Klauder’s minimal set of conditions required to obtain coherent states are discussed. We give the analytical form for the positive weight function in the resolution of unity. Finally, we examine the statistical properties of the PA-SCSs in terms of different parameters using the Mandel’s Q-parameter. All these quantities are expressed in terms of hypergeometric and Meijer G-functions, and so, the PA-SCSs are a new field of application for these functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

We developed a simple method to calculate exchange repulsion between a quantum mechanical (QM) solute and a molecular mechanical (MM) molecule in the QM/MM approach. In our method, the size parameter in the Buckingham type potential for the QM solute is directly determined in terms of the one-electron wave functions of the solute. The point of the method lies in the introduction of the exchange core function (ECF) defined as a Slater function which mimics the behavior of the exterior electron density at the QM/MM boundary region. In the present paper, the ECF was constructed in terms of the Becke-Roussel (BR) exchange hole function. It was demonstrated that the ECF yielded by the BR procedure can faithfully reproduce the radial behavior of the electron density of a QM solute. The size parameter of the solute as well as the exchange repulsion are, then, obtained using the overlap model without any fitting procedure. To examine the efficiency of the method, it was applied to calculation of the exchange repulsions for minimal QM/MM systems, hydrogen-bonded water dimer, and H{sub 3}O{sup +}–H{sub 2}O. We found that our approach is able to reproduce the potential energy curves for these systems showing reasonable agreements with those given by accurate full quantum chemical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Construction of van der Waals magnetic tunnel junction using ferromagnetic layered dichalcogenide

We investigate the micromechanical exfoliation and van der Waals (vdW) assembly of ferromagnetic layered dichalcogenide Fe{sub 0.25}TaS{sub 2}. The vdW interlayer coupling at the Fe-intercalated plane of Fe{sub 0.25}TaS{sub 2} allows exfoliation of flakes. A vdW junction between the cleaved crystal surfaces is constructed by dry transfer method. We observe tunnel magnetoresistance in the resulting junction under an external magnetic field applied perpendicular to the plane, demonstrating spin-polarized tunneling between the ferromagnetic layered material and the vdW junction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗