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At least 631 records · Page 35
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DOE OSTI2016

Nonlinear evolution of the Kelvin-Helmholtz instability in the double current sheet configuration

The nonlinear evolution of the Kelvin-Helmholtz (KH) instability driven by a radially antisymmetric shear flow in the double current sheet configuration is numerically investigated based on a reduced magnetohydrodynamic model. Simulations reveal different nonlinear fate of the KH instability depending on the amplitude of the shear flow, which restricts the strength of the KH instability. For strong shear flows far above the KH instability threshold, the linear electrostatic-type KH instability saturates and achieves a vortex flow dominated quasi-steady state of the electromagnetic (EM) KH turbulence with large-amplitude zonal flows as well as zonal fields. The magnetic surfaces are twisted significantly due to strong vortices but without the formation of magnetic islands. However, for the shear flow just over the KH instability threshold, a weak EM-type KH instability is saturated and remarkably damped by zonal flows through modifying the equilibrium shear flow. Interestingly, a secondary double tearing mode (DTM) is excited subsequently in highly damped KH turbulence, behaving as a pure DTM in a flowing plasma as described in Mao et al. [Phys. Plasmas 21, 052304 (2014)]. However, the explosive growth phenomenon is replaced by a gradually growing oscillation due to the extremely twisted islands. As a result, the release of the magnetic energy becomes slow and the global magnetic reconnection tends to be gentle. A complex nonlinear interaction between the EM KH turbulence and the DTMs occurs for the medium shear flows above the KH instability threshold, turbulent EM fluctuations experience oscillatory nonlinear growth of the DTMs, finally achieves a quasi-steady state with the interplay of the fluctuations between the DTMs and the EM KH instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Analysis on shock attenuation in gap test configuration for characterizing energetic materials

A pyrotechnic system consisting of donor/acceptor pair separated by a gap relies on shock attenuation characteristics of the gap material and shock sensitivity of the donor and the acceptor charges. Despite of its common use, a numerical study of such a pyrotechnic train configuration is seldom reported because proper modeling of the full process requires precise capturing of the shock wave attenuation in the gap prior to triggering a full detonation of a high explosive and accurate description of the high strain rate dynamics of the explosively loaded inert confinements. We apply a hybrid particle level-set based multimaterial hydrocode with reactive flow models for pentolite donor and heavily aluminized cyclotrimethylene-trinitramine as the acceptor charge. The complex shock interaction, a critical gap thickness, an acoustic impedance, and go/no-go characteristics of the pyrotechnic system are quantitatively investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N{sub 2} with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Development of a magnetized coaxial plasma gun for compact toroid injection into the C-2 field-reversed configuration device

A compact toroid (CT) injector was developed for the C-2 device, primarily for refueling of field-reversed configurations. The CTs are formed by a magnetized coaxial plasma gun (MCPG), which consists of coaxial cylindrical electrodes and a bias coil for creating a magnetic field. First, a plasma ring is generated by a discharge between the electrodes and is accelerated by Lorenz self-force. Then, the plasma ring is captured by an interlinkage flux (poloidal flux). Finally, the fully formed CT is ejected from the MCPG. The MCPG described herein has two gas injection ports that are arranged tangentially on the outer electrode. A tungsten-coated inner electrode has a head which can be replaced with a longer one to extend the length of the acceleration region for the CT. The developed MCPG has achieved supersonic CT velocities of ∼100 km/s. Plasma parameters for electron density, electron temperature, and the number of particles are ∼5 × 10{sup 21} m{sup −3}, ∼40 eV, and 0.5–1.0 × 10{sup 19}, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Optical configuration optimization and calibration for the POINT system on EAST

Calibration of the polarimeter system is one of the key elements to determine the overall measurement accuracy. The anisotropic reflection and transmission properties of the mesh beam splitters can easily distort the polarization state of the circularly polarized beams. Using a rotating crystal quartz λ/2-waveplate to replace the plasma can effectively allow us to obtain the ratio of the measured Faraday rotation angle to the known rotation angle of the waveplate. This ratio is used to estimate the calibration factor for each chord to be accurately determined and help to minimize distortions introduced by the wire-mesh beam splitters. With the novel configuration optimization, the distortion of polarization state is effectively eliminated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction

Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics, we propose a novel form of the CC(P; Q) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the perturbative selection made iteratively (CIPSI) algorithm. The advantages of the resulting CIPSI-driven CC(P; Q) methodology are illustrated by a few molecular examples, including the dissociation of F 2 and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exchange correlation potentials from full configuration interaction in a Slater orbital basis

Ryabinkin–Kohut–Staroverov (RKS) theory builds a bridge between wave function theory and density functional theory by using quantities from the former to produce accurate exchange-correlation potentials needed by the latter. In this work, the RKS method is developed and tested alongside Slater atomic orbital basis functions for the first time. To evaluate this approach, full configuration interaction computations in the Slater orbital basis are employed to give quality input to RKS, allowing full correlation to be present along with correct nuclei cusps and asymptotic decay of the wavefunction. SlaterRKS is shown to be an efficient algorithm to arrive at exchange-correlation potentials without unphysical artifacts in moderately-sized basis sets. Furthermore, enforcement of the nuclear cusp conditions will be shown to be vital for the success of the Slater-basis RKS method. As a result, examples of weakly and strongly correlated molecular systems will demonstrate the main features of SlaterRKS.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D 4h -symmetric, 1,2,3,4-cyclobutanetetraone (C 4 O 4 ) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π( 1 A 1g ) state, the singlet 10π( 1 A 1g ) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π( 1 A 1g ) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π( 1 B 2u ) and 9π( 3 B 2u ), respectively, originating from single occupancy of the HOMO and LUMO. Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π( 3 B 2u ) < 8π( 1 A 1g ) < 9π( 1 B 2u ) < 10π( 1 A 1g ) and that the 8π( 1 A 1g ) - 9π( 3 B 2u ) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.

1,2,3,4-cyclobutanetetraone↗
DOE OSTI2021

Finite-temperature vibrational full configuration interaction

Thermodynamic functions of an ideal molecular gas due to its anharmonic vibrations are evaluated in a wide range of temperature (T) by the vibrational full-configuration-interaction (FCI) method using a quartic force field and a finite number (N) of harmonic-oscillator basis functions along each normal mode. The thermodynamic functions considered are the grand potential (Ω), internal energy (U), and entropy (S). They are compared with those obtained from the Bose–Einstein theory with or without truncation of the harmonic-oscillator basis functions after quantum number N–1. The comparison reveals that the finite-basis-set errors in Ω and U are, respectively, k B Tln(k B T/Nℏω) and k B T per mode in the high-T limit, obscuring anharmonic effects when k B T > ℏω, where ω is the lowest mode frequency. Here, the benchmark data for several low-order perturbation corrections to Ω, U, and S are also obtained as the numerical derivatives of their FCI values with respect to dimensionless perturbation strength, and the domain of T and N in which these data are reliable (for the N → ∞ limits) is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

THE QUASI-BIENNIAL PERIODICITY AS A WINDOW ON THE SOLAR MAGNETIC DYNAMO CONFIGURATION

Manifestations of the solar magnetic activity through periodicities of about 11 and 2 years are now clearly seen in all solar activity indices. In this paper, we add information about the mechanism driving the 2-year period by studying the time and latitudinal properties of acoustic modes that are sensitive probes of the subsurface layers. We use almost 17 years of high-quality resolved data provided by the Global Oscillation Network Group to investigate the solar cycle changes in p-mode frequencies for spherical degrees l from 0 to 120 and 1600 {mu}Hz {<=}{nu} {<=} 3500 {mu}Hz. For both periodic components of solar activity, we locate the origin of the frequency shift in the subsurface layers and find evidence that a sudden enhancement in amplitude occurs in just the last few hundred kilometers. We also show that, in both cases, the size of the shift increases toward equatorial latitudes and from minimum to maximum solar activity, but, in agreement with previous findings, the quasi-biennial periodicity (QBP) causes a weaker shift in mode frequencies and a slower enhancement than that caused by the 11-year cycle. We compare our observational findings with the features predicted by different models, that try to explain the origin of this QBP and conclude that the observed properties could result from the beating between a dipole and quadrupole magnetic configuration of the dynamo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Application of a solar wind model driven by turbulence dissipation to a 2D magnetic field configuration

Although it is widely accepted that photospheric motions provide the energy source and that the magnetic field must play a key role in the process, the detailed mechanisms responsible for heating the Sun's corona and accelerating the solar wind are still not fully understood. Cranmer et al. developed a sophisticated, one-dimensional (1D), time-steady model of the solar wind with turbulence dissipation. By varying the coronal magnetic field, they obtain, for a single choice of wave properties, a realistic range of slow and fast wind conditions with a sharp latitudinal transition between the two streams. Using a 1D, time-dependent model of the solar wind of Lionello et al., which incorporates turbulent dissipation of Alfvén waves to provide heating and acceleration of the plasma, we have explored a similar configuration, obtaining qualitatively equivalent results. However, our calculations suggest that the rapid transition between slow and fast wind suggested by this 1D model may be disrupted in multidimensional MHD simulations by the requirement of transverse force balance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Stellar equilibrium configurations of compact stars in f ( R , T ) theory of gravity

In this article we study the hydrostatic equilibrium configuration of neutron stars and strange stars, whose fluid pressure is computed from the equations of state p =ωρ{sup 5/3} and p =0.28(ρ−4B), respectively, with ω and B being constants and ρ the energy density of the fluid. We start by deriving the hydrostatic equilibrium equation for the f ( R , T ) theory of gravity, with R and T standing for the Ricci scalar and trace of the energy-momentum tensor, respectively. Such an equation is a generalization of the one obtained from general relativity, and the latter can be retrieved for a certain limit of the theory. For the f ( R , T )= R +2λ T functional form, with λ being a constant, we find that some physical properties of the stars, such as pressure, energy density, mass and radius, are affected when λ is changed. We show that for a fixed central star energy density, the mass of neutron and strange stars can increase with λ. Concerning the star radius, it increases for neutron stars and it decreases for strange stars with the increment of λ. Thus, in f ( R , T ) theory of gravity we can push the maximum mass above the observational limits. This implies that the equation of state cannot be eliminated if the maximum mass within General Relativity lies below the limit given by observed pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

First experimental measurements of a new fast ion driven micro-burst instability in a field-reversed configuration plasma

In modern field-reversed configuration (FRC) experiments at TAE Technologies, classical FRC instabilities are suppressed by advanced neutral beam injection and edge biasing methods, leading to high plasma confinement and fast ion pressure built-up which is comparable to the bulk plasma pressure. In some of these high performance FRC plasmas, a new macroscopically non-destructive fast ion driven micro-burst instability is observed as periodic small amplitude bursts with frequency down chirping in the diamagnetic drift frequency range, repeating about every 0.1 to 0.5 ms. The occurrence of these micro-bursts and burst-free operation can be controlled by changing the injected neutral beam energy. Furthermore, major observed characteristics of this new instability are presented. Possible explanation of the phenomenon is suggested.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Effects of zonal flows on ion temperature gradient instability in the scrape-off layer of a field-reversed configuration

Gyrokinetic simulations of long wavelength ion temperature gradient (ITG) turbulence in the scrape-off layer (SOL) of a field-reversed configuration (FRC) find that zonal flows are nonlinearly generated and are the dominant mechanism for the nonlinear saturation of the ITG instability. After the ITG saturation, zonal flows remain undamped and gradually suppress the turbulent transport to a very low level. In the simulations with collisions, collisional damping gradually reduces zonal flow amplitude to a lower level, which allows finite ITG turbulence intensity and ion heat transport in the SOL. The steady state turbulence intensity and ion heat transport are found to be proportional to the collision frequency. Furthermore, this favorable scaling suggests that minimizing collisions (e.g. increasing temperature, reducing impurity content, etc) and preserving toroidal symmetry could improve plasma confinement in the FRC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

MHD simulation on magnetic compression of field reversed configurations with NIMROD

Abstract Magnetic compression has long been proposed a promising method for plasma heating in a field reversed configuration (FRC). However, it remains a challenge to fully understand the physical mechanisms underlying the compression process, due to its highly dynamic nature beyond the one-dimensional (1D) adiabatic theory model (Spencer et al 1983 Phys. Fluids 26 1564). In this work, magnetohydrodynamics simulations on the magnetic compression of FRCs using the NIMROD code (Sovinec et al 2004 J. Comput. Phys. 195 355) and their comparisons with the 1D theory have been performed. The effects of the assumptions of the theory on the compression process have been explored, and the detailed profiles of the FRC during compression have been investigated. The pressure evolution agrees with the theoretical prediction under various initial conditions. The axial contraction of the FRC can be affected by the initial density profile and the ramping rate of the compression magnetic field, but the theoretical predictions on the FRC’s length in general and the relation r s = 2 r o in particular hold approximately well during the whole compression process, where r s is the major radius of FRC separatrix and r o is that of the magnetic axis. The evolutions of the density and temperature can be affected significantly by the initial equilibrium profile and the ramping rate of the compression magnetic field. During the compression, the major radius of the FRC is another parameter that is susceptible to the ramping rate of the compression field. Basically, for the same magnetic compression ratio, the peak density is higher and the FRC’s radius r s is smaller than the theoretical predictions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Quasi-static magnetic compression of field-reversed configuration plasma: amended scalings and limits from two-dimensional MHD equilibrium

In this work, several key scaling laws of the quasi-static magnetic compression of field reversed configuration (FRC) plasma (Spencer et al 1983 Phys. Fluids 26 1564) are amended from a series of two-dimensional FRC MHD equilibriums numerically obtained using the Grad–Shafranov equation solver NIMEQ. Based on the new scaling for the elongation and the magnetic fields at the separatrix and the wall, the empirically stable limits for the compression ratio, the fusion gain, and the neutron yield are evaluated, which may serve as a more accurate estimate for the upper ceiling of performance from the magnetic compression of FRC plasma as a potential fusion energy as well as neutron source devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Optimizing Sparse Matrix-Multiple Vectors Multiplication for Nuclear Configuration Interaction Calculations

Obtaining highly accurate predictions on the properties of light atomic nuclei using the configuration interaction (CI) approach requires computing a few extremal Eigen pairs of the many-body nuclear Hamiltonian matrix. In the Many-body Fermion Dynamics for nuclei (MFDn) code, a block Eigen solver is used for this purpose. Due to the large size of the sparse matrices involved, a significant fraction of the time spent on the Eigen value computations is associated with the multiplication of a sparse matrix (and the transpose of that matrix) with multiple vectors (SpMM and SpMM-T). Existing implementations of SpMM and SpMM-T significantly underperform expectations. Thus, in this paper, we present and analyze optimized implementations of SpMM and SpMM-T. We base our implementation on the compressed sparse blocks (CSB) matrix format and target systems with multi-core architectures. We develop a performance model that allows us to understand and estimate the performance characteristics of our SpMM kernel implementations, and demonstrate the efficiency of our implementation on a series of real-world matrices extracted from MFDn. In particular, we obtain 3-4 speedup on the requisite operations over good implementations based on the commonly used compressed sparse row (CSR) matrix format. The improvements in the SpMM kernel suggest we may attain roughly a 40% speed up in the overall execution time of the block Eigen solver used in MFDn.

97 MATHEMATICS AND COMPUTING↗