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DOE OSTI2016

Systematic errors in low-latency gravitational wave parameter estimation impact electromagnetic follow-up observations

Among the most eagerly anticipated opportunities made possible by Advanced LIGO/Virgo are multimessenger observations of compact mergers. Optical counterparts may be short-lived so rapid characterization of gravitational wave (GW) events is paramount for discovering electromagnetic signatures. One way to meet the demand for rapid GW parameter estimation is to trade off accuracy for speed, using waveform models with simplified treatment of the compact objects’ spin. We report on the systematic errors in GW parameter estimation suffered when using different spin approximations to recover generic signals. Component mass measurements can be biased by >5σ using simple-precession waveforms and in excess of 20σ when non-spinning templates are employed. This suggests that electromagnetic observing campaigns should not take a strict approach to selecting which LIGO/Virgo candidates warrant follow-up observations based on low-latency mass estimates. For sky localization, we find that searched areas are up to a factor of ∼2 larger for non-spinning analyses, and are systematically larger for any of the simplified waveforms considered in our analysis. Distance biases for the non-precessing waveforms can be in excess of 100% and are largest when the spin angular momenta are in the orbital plane of the binary. We confirm that spin-aligned waveforms should be used for low-latency parameter estimation at the minimum. Including simple precession, though more computationally costly, mitigates biases except for signals with extreme precession effects. Our results shine a spotlight on the critical need for development of computationally inexpensive precessing waveforms and/or massively parallel algorithms for parameter estimation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Design and Construction of a High-Resolution Hodoscope for the GlueX Experiment with High-Statistics Analysis of the p0, ¿, and ¿1 Photoproduction Cross Sections from the RadPhi Experiment

Differential cross sections for forward-angle photoproduction of p0, ¿, and ¿ 1 pseudoscalar mesons were measured using data from the RadPhi experiment conducted in Hall B at Jef ferson Lab. RadPhi utilized a tagged bremsstrahlung photon beam incident on a stationary 9Be target, with a detector system configured to trigger on a recoil proton in coincidence with multiple neutral showers in the calorimeter. Events were reconstructed and subjected to kinematic constraints, with background suppressed via sideband subtraction guided by Monte Carlo modeling of background contributions. Cross sections were extracted over the photon energy range 4.4– 5.4 GeV and binned in invariant momentum transfer t, providing measurements from one of the first high-statistics experiments of forward ¿ and ¿1 pro duction from a nuclear target at these energies. Acceptance corrections were applied using a detailed GEANT-based simulation of the detector geometry and response. The resulting cross sections are consistent with 2020 CLAS results, when scaled by the number of protons in beryllium, and show broad agreement with other data and theoretical models. In parallel, a high-resolution photon tagger detector, the Tagger Microscope (TAGM), was designed, constructed, and commissioned for the GlueX experiment in Hall D at Jefferson Lab. The TAGM was developed to provide high-rate tagging capability in the coherent bremsstrahlung peak by detecting post-bremsstrahlung electrons across a one GeV range along the focal plane of the tagging spectrometer. The detector consists of a 5ˆ102 array of 2ˆ2 mm2 square BCF-20 plastic scintillating fibers thermally fused to BCF-98 light guide fibers optically coupled to silicon photomultipliers. These fibers are mounted in a precision machined framework enabling fine positional adjustments to maintain precise alignment with post-bremsstrahlung electron trajectories, while ensuring mechanical rigidity, thermal stability, optical isolation, minimal inactive area, and radiation shielding for electronics. The construction effort involved extensive testing of fiber quality, light transmission, thermal fusing, radiation hardness, and defect analysis using SEM and EDX techniques. Following its installation and commissioning, the TAGM became a critical component of the GlueX beamline, enabling high-rate tagging essential for studies of hybrid mesons and gluonic ex citations.

McIntyre, James [Univ. of Connecticut, Storrs, CT ↗

DOE OSTI2014

Monte Carlo study of the depth-dependent fluence perturbation in parallel-plate ionization chambers in electron beams

Purpose: The electron fluence inside a parallel-plate ionization chamber positioned in a water phantom and exposed to a clinical electron beam deviates from the unperturbed fluence in water in absence of the chamber. One reason for the fluence perturbation is the well-known “inscattering effect,” whose physical cause is the lack of electron scattering in the gas-filled cavity. Correction factors determined to correct for this effect have long been recommended. However, more recent Monte Carlo calculations have led to some doubt about the range of validity of these corrections. Therefore, the aim of the present study is to reanalyze the development of the fluence perturbation with depth and to review the function of the guard rings. Methods: Spatially resolved Monte Carlo simulations of the dose profiles within gas-filled cavities with various radii in clinical electron beams have been performed in order to determine the radial variation of the fluence perturbation in a coin-shaped cavity, to study the influences of the radius of the collecting electrode and of the width of the guard ring upon the indicated value of the ionization chamber formed by the cavity, and to investigate the development of the perturbation as a function of the depth in an electron-irradiated phantom. The simulations were performed for a primary electron energy of 6 MeV. Results: The Monte Carlo simulations clearly demonstrated a surprisingly large in- and outward electron transport across the lateral cavity boundary. This results in a strong influence of the depth-dependent development of the electron field in the surrounding medium upon the chamber reading. In the buildup region of the depth-dose curve, the in–out balance of the electron fluence is positive and shows the well-known dose oscillation near the cavity/water boundary. At the depth of the dose maximum the in–out balance is equilibrated, and in the falling part of the depth-dose curve it is negative, as shown here the first time. The influences of both the collecting electrode radius and the width of the guard ring are reflecting the deep radial penetration of the electron transport processes into the gas-filled cavities and the need for appropriate corrections of the chamber reading. New values for these corrections have been established in two forms, one converting the indicated value into the absorbed dose to water in the front plane of the chamber, the other converting it into the absorbed dose to water at the depth of the effective point of measurement of the chamber. In the Appendix, the in–out imbalance of electron transport across the lateral cavity boundary is demonstrated in the approximation of classical small-angle multiple scattering theory. Conclusions: The in–out electron transport imbalance at the lateral boundaries of parallel-plate chambers in electron beams has been studied with Monte Carlo simulation over a range of depth in water, and new correction factors, covering all depths and implementing the effective point of measurement concept, have been developed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Capacitively coupled pickup in MCP-based photodetectors using a conductive metallic anode

We have designed and tested a robust 20×20 cm 2 thin metal film internal anode capacitively coupled to an external array of signal pads or micro-strips for use in fast microchannel plate photodetectors. The internal anode, in this case a 10 nm-thick NiCr film deposited on a 96% pure Al 2 O 3 3 mm-thick ceramic plate and connected to HV ground, provides the return path for the electron cascade charge. The multi-channel pickup array consists of a printed-circuit card or glass plate with metal signal pickups on one side and the signal ground plane on the other. The pickup can be put in close proximity to the bottom outer surface of the sealed photodetector, with no electrical connections through the photodetector hermetic vacuum package other than a single ground connection to the internal anode. Two pickup patterns were tested using a small commercial MCP-PMT as the signal source: 1) parallel 50 Ω 25-cm-long micro-strips with an analog bandwidth of 1.5 GHz, and 2) a 20×20 cm 2 array of 2-dimensional square ‘pads’ with sides of 1.27 cm or 2.54 cm. The rise-time of the fast input pulse is maintained for both pickup patterns. For the pad pattern, we observe 80% of the directly coupled amplitude. For the strip pattern we measure 34% of the directly coupled amplitude on the central strip of a broadened signal. The physical decoupling of the photodetector from the pickup pattern allows easy customization for different applications while maintaining high analog bandwidth.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Geometric quenching of orbital pair breaking in a single crystalline superconducting nanomesh network

In a superconductor Cooper pairs condense into a single state and in so doing support dissipation free charge flow and perfect diamagnetism. In a magnetic field the minimum kinetic energy of the Cooper pairs increases, producing an orbital pair breaking effect. We show that it is possible to significantly quench the orbital pair breaking effect for both parallel and perpendicular magnetic fields in a thin film superconductor with lateral nanostructure on a length scale smaller than the magnetic length. By growing an ultra-thin (2 nm thick) single crystalline Pb nanowire network, we establish nm scale lateral structure without introducing weak links. Our network suppresses orbital pair breaking for both perpendicular and in-plane fields with a negligible reduction in zero-field resistive critical temperatures. Our study opens a frontier in nanoscale superconductivity by providing a strategy for maintaining pairing in strong field environments in all directions with important technological implications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Planar Thermal Hall Effect from Phonons in Cuprates

A surprising “planar” thermal Hall effect, whereby the field is parallel to the current, has recently been observed in a few magnetic insulators; this effect has been attributed to exotic excitations such as Majorana fermions or chiral magnons. Here, we investigate the possibility of a planar thermal Hall effect in three different cuprate materials, in which the conventional thermal Hall conductivity 𝜅 xy (with an out-of-plane field perpendicular to the current) is dominated by either electrons or phonons. Our measurements show that the planar 𝜅 xy from electrons in cuprates is zero, as expected from the absence of a Lorentz force in the planar configuration. By contrast, we observe a sizable planar 𝜅 xy in those samples where the thermal Hall response is due to phonons, even though it should, in principle, be forbidden by the high crystal symmetry. Our findings call for a careful reexamination of the mechanisms responsible for the phonon thermal Hall effect in insulators.

Cuprates↗

DOE OSTI2022

Subgrain geometrically necessary dislocation density mapping in spalled Ta in three dimensions

Here, in this work, the intragranular distributions of the densities of geometrically necessary dislocations (GNDs) generated in a polycrystalline tantalum (Ta) sample loaded in shock compression to spall are investigated. The sample studied is a highly resolved three-dimensional (3D) map of the orientations, grain boundary morphology, and voids across a 0.276mm 3 (with sample dimensions of 688.5µm x 669µm x 600µm) region of the microstructure about the spall plane obtained by TriBeam tomography. We present a formulation for calculating the crystallographic screw and edge character GND densities at a material point within body centered cubic (BCC) crystals when provided any number of potential slip systems or modes. Combining the 3D characterization, GND formulation, and a sample containing ≈ 6000 grains, we sought statistically relevant correlations between GND density per grain with grain size, grain orientation, void formation, and proximity from the spall plane. We show that GND density per grain increases with decreasing distance from the spall plane. Most grains had heterogeneously distributed GND densities but were free of any detectable voids, at least within the ≈ 1.5µm resolution of the characterization technique. It is found that the GND density for most grains is insensitive to grain size and grain orientation. Only the fraction of grains with the highest GND densities tended to have a [001] parallel to shock-direction orientation. Intragranular 3D maps of GNDs reveals that grains that contain voids have high GND density concentrations in the intragranular region immediately surrounding the void. The local intragranular GND mapping also showed voids that are connected to grain boundaries preferred to grow into the grain with the larger size, regardless of orientation.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Electronic structure, spin-orbit coupling, and interlayer interaction in bulk MoS 2 and WS 2

Here, we present in-depth measurements of the electronic band structure of the transition-metal dichalcogenides (TMDs) MoS 2 and WS 2 using angle-resolved photoemission spectroscopy, with focus on the energy splittings in their valence bands at the K point of the Brillouin zone. Experimental results are interpreted in terms of our parallel first-principles computations. We find that interlayer interaction only weakly contributes to the splitting in bulk WS 2 , resolving previous debates on its relative strength. We additionally find that across a range of TMDs, the band gap generally decreases with increasing magnitude of the valence-band splitting, molecular mass, or ratio of the out-of-plane to in-plane lattice constant. Our findings offer an important reference for future studies of electronic properties of MoS 2 and WS 2 and their applications in spintronics and valleytronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Nonlinear Electrostatic Steepening of Whistler Waves: The Guiding Factors and Dynamics in Inhomogeneous Systems

Whistler mode chorus waves are particularly important in outer radiation belt dynamics due to their key role in controlling the acceleration and scattering of electrons over a very wide energy range. The efficiency of wave-particle resonant interactions is defined by whistler wave properties which have been described by the approximation of plane linear waves propagating through the cold plasma of the inner magnetosphere. However, recent observations of extremely high-amplitude whistlers suggest the importance of nonlinear wave-particle interactions for the dynamics of the outer radiation belt. Oblique chorus waves observed in the inner magnetosphere often exhibit drastically nonsinusoidal (with significant power in the higher harmonics) waveforms of the parallel electric field, presumably due to the feedback from hot resonant electrons. We have considered the nature and properties of such nonlinear whistler waves observed by the Van Allen Probes and Time History of Events and Macroscale Interactions define during Substorms in the inner magnetosphere, and we show that the significant enhancement of the wave electrostatic component can result from whistler wave coupling with the beam-driven electrostatic mode through the resonant interaction with hot electron beams. Being modulated by a whistler wave, the electron beam generates a driven electrostatic mode significantly enhancing the parallel electric field of the initial whistler wave. Finally, we confirm this mechanism using a self-consistent particle-in-cell simulation. The nonlinear electrostatic component manifests properties of the beam-driven electron acoustic mode and can be responsible for effective electron acceleration in the inhomogeneous magnetic field.

58 GEOSCIENCES↗

DOE OSTI2014

High magnetic field induced spin flip/flop behavior and magnetic phase diagram of CuFe{sub 1−x}Ga{sub x}O{sub 2}

The structure and magnetic properties of non-magnetic Ga{sup 3+} ion doped CuFe{sub 1−x}Ga{sub x}O{sub 2} (x=0, 0.03, and 0.05) single crystal samples were investigated. X-ray diffraction patterns analysis confirms that the samples are single-phase crystallizing. Doping effect on the magnetic behavior of the ground state and the field-induced spin flip/flop transitions were detected. The transition temperatures and critical magnetic fields of the spin flip/flop, as well as the magnetic hysteresis directly depend on the Ga{sup 3+} doping level. Such doping effects may associate with the competition between dilution effect (partial release of spin frustration) and the induced local magnetic moment, which is the result of the changed magnetic coupling both inter- and intra-planes of Fe ions. Based on the experimental results, the effects of Ga{sup 3+} doping on the spin flip/flop behavior and a detailed high field magnetic diagram were assumed. - Graphical abstract: Temperature dependence of the critical fields for CuFe{sub 1−x}Ga{sub x}O{sub 2} (x=0, 0.03, 0.05). (a) and (b) The magnetic field's parallel and perpendicular cases respectively. In which, the square, circle and triangular represent x=0, 0.03 and 0.05 respectively. - Highlights: • Single crystal samples of CuFe{sub 1−x}Ga{sub x}O{sub 2} (x=0, 0.03 and 0.05) were grown. • Magnetic field dependence of magnetization was measured in pulsed high magnetic field up to 54 T with different temperatures. • The magnetic field induced multi-step-like transitions were observed in all the single crystal samples. • A detailed magnetic diagram was assumed based on the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Quasielastic $\overrightarrow{^{3}He}$ $(\overrightarrow{e},e′)$ asymmetry in the threshold region with a longitudinally polarized target

We report on the measurements of the double-spin asymmetry from electron- 3 He scattering in the threshold region of two- and three-body breakup of 3 He for 4-momentum transfer values of 0.1 and 0.2 (GeV/c) 2 . The measurement was done at Jefferson Lab using a polarized 3 He target with its spin aligned parallel to the beam direction. This asymmetry is sensitive to a combination of spin-dependent response functions not previously measured and may highlight differences in two body forces, meson-exchange currents and final-state interactions. The results of this measurement serve as a test of our understanding of few-body systems. When compared with calculations from plane wave impulse approximation and Faddeev calculations, we found that the latter, which use modern nuclear potentials and prescriptions for meson-exchange currents, demonstrate an overall good agreement with data.

Few-body nuclei↗

DOE OSTI2021

Room temperature XFEL crystallography reveals asymmetry in the vicinity of the two phylloquinones in photosystem I.

Photosystem I (PS I) has a symmetric structure with two highly similar branches of pigments at the center that are involved in electron transfer, but shows very different efficiency along the two branches. We have determined the structure of cyanobacterial PS I at room temperature (RT) using femtosecond X-ray pulses from an X-ray free electron laser (XFEL) that shows a clear expansion of the entire protein complex in the direction of the membrane plane, when compared to previous cryogenic structures. This trend was observed by complementary datasets taken at multiple XFEL beamlines. In the RT structure of PS I, we also observe conformational differences between the two branches in the reaction center around the secondary electron acceptors A 1A and A 1B . The π-stacked Phe residues are rotated with a more parallel orientation in the A-branch and an almost perpendicular confirmation in the B-branch, and the symmetry breaking PsaB-Trp673 is tilted and further away from A 1A . These changes increase the asymmetry between the branches and may provide insights into the preferential directionality of electron transfer.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Nuclear magnetic resonance investigation of the heavy fermion system Ce 2 CoAl 7 Ge 4

We present here nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements performed on single crystalline ${\mathrm{Ce}}_{2}{\mathrm{CoAl}}_{7}{\mathrm{Ge}}_{4}$, a member of a recently discovered family of heavy fermion materials ${\mathrm{Ce}}_{2}M{\mathrm{Al}}_{7}{\mathrm{Ge}}_{4}$ ($M=\mathrm{Co}$, Ir, Ni, or Pd). Previous measurements indicated a strong Kondo interaction as well as magnetic order below ${T}_{M}=1.8\mathrm{K}$. Our NMR spectral measurements show that the Knight shift $K$ is proportional to the bulk magnetic susceptibility ${\chi}$ at high temperatures. A clear Knight shift anomaly ($K\neg{}{\propto}{\chi}$) is observed at coherence temperatures ${T}^{*}{\sim}17.5\mathrm{K}$ for ${H}_{0}{\parallel}\stackrel{\hat{}{}{}}{c}$ and 10 K for ${H}_{0}{\parallel}\stackrel{\hat{}{}{}}{a}$ at the $^{59}\mathrm{Co}$ site, and ${T}^{*}{\sim}12.5\mathrm{K}$ at the $^{27}\mathrm{Al}$(3) site for ${H}_{0}{\parallel}\stackrel{\hat{}{}{}}{a}$ characteristic of the heavy fermion nature of this compound. At high temperatures, the $^{59}\mathrm{Co}$ NMR spin-lattice relaxation rate ${T}_{1}^{{-}1}$ is dominated by spin fluctuations of the $4f$ local moments with a weak metallic background. The spin fluctuations probed by $^{59}\mathrm{Co}$ NMR are anisotropic and larger in the basal plane than in the $c$ direction. Furthermore, we find ${({T}_{1}TK)}^{{-}1}{\propto}{T}^{{-}1/2}$ at the $^{59}\mathrm{Co}$ site as expected for a Kondo system for $T>{T}^{*}$ and $T>{T}_{K}$. $^{59}\mathrm{Co}$ NQR ${T}_{1}^{{-}1}$ measurements at low temperatures indicate slowing down of spin fluctuations above the magnetic ordering temperature ${T}_{M}{\sim}1.8\mathrm{K}$. A weak ferromagnetic character of fluctuations around $\mathbf{q}=0$ is evidenced by an increase of ${\chi}T$ versus $T$ above the magnetic ordering temperature. We also find good agreement between the observed and calculated electric field gradients at all observed sites.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

MAGNETIC FIELD OF THE VELA C MOLECULAR CLOUD

We have performed extensive near-infrared ( JHK {sub s}) imaging polarimetry toward the Vela C molecular cloud, which covers the five high-density sub-regions (North, Centre-Ridge, Centre-Nest, South-Ridge, and South-Nest) with distinct morphological characteristics. The obtained polarization vector map shows that three of these sub-regions have distinct plane-of-the-sky (POS) magnetic-field characteristics according to the morphological characteristics. (1) In the Centre-Ridge sub-region, a dominating ridge, the POS magnetic field is mostly perpendicular to the ridge. (2) In the Centre-Nest sub-region, a structure having a slightly extended nest of filaments, the POS magnetic field is nearly parallel to its global elongation. (3) In the South-Nest sub-region, which has a network of small filaments, the POS magnetic field appears to be chaotic. By applying the Chandrasekhar–Fermi method, we derived the POS magnetic field strength as ∼70–310 μ G in the Centre-Ridge, Centre-Nest, and South-Ridge sub-regions. In the South-Nest sub-region, the dispersion of polarization angles is too large to apply the C-F method. Because the velocity dispersion in this sub-region is not greater than those in the other sub-regions, we suggest that the magnetic field in this sub-region is weaker than those in other sub-regions. We also discuss the relationship between the POS magnetic field (configuration and strength) and the cloud structure of each sub-region.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

3D numerical simulation of the long range propagation of acoustical shock waves through a heterogeneous and moving medium

Many situations involve the propagation of acoustical shock waves through flows. Natural sources such as lightning, volcano explosions, or meteoroid atmospheric entries, emit loud, low frequency, and impulsive sound that is influenced by atmospheric wind and turbulence. The sonic boom produced by a supersonic aircraft and explosion noises are examples of intense anthropogenic sources in the atmosphere. The Buzz-Saw-Noise produced by turbo-engine fan blades rotating at supersonic speed also propagates in a fast flow within the engine nacelle. Simulating these situations is challenging, given the 3D nature of the problem, the long range propagation distances relative to the central wavelength, the strongly nonlinear behavior of shocks associated to a wide-band spectrum, and finally the key role of the flow motion. With this in view, the so-called FLHOWARD (acronym for FLow and Heterogeneous One-Way Approximation for Resolution of Diffraction) method is presented with three-dimensional applications. A scalar nonlinear wave equation is established in the framework of atmospheric applications, assuming weak heterogeneities and a slow wind. It takes into account diffraction, absorption and relaxation properties of the atmosphere, quadratic nonlinearities including weak shock waves, heterogeneities of the medium in sound speed and density, and presence of a flow (assuming a mean stratified wind and 3D turbulent ? flow fluctuations of smaller amplitude). This equation is solved in the framework of the one-way method. A split-step technique allows the splitting of the non-linear wave equation into simpler equations, each corresponding to a physical effect. Each sub-equation is solved using an analytical method if possible, and finite-differences otherwise. Nonlinear effects are solved in the time domain, and others in the frequency domain. Homogeneous diffraction is handled by means of the angular spectrum method. Ground is assumed perfectly flat and rigid. Due to the 3D aspect, the code was massively parallelized using the single program, multiple data paradigm with the Message Passing Interfaces (MPI) for distributed memory architectures. This allows us to handle problems in the order of a thousand billion mesh points in the four dimensions (3 dimensions of space plus time). The validity of the method has been thoroughly evaluated on many cases with known solutions: linear piston, scattering of plane wave by a heterogeneous sphere, propagation in a waveguide with a shear flow, scattering by a finite amplitude vortex and nonlinear propagation in a thermoviscous medium. This validation process allows for a detailed assessment of the advantages and limitations of the method. Finally, applications to atmospheric propagation of shock waves will be presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

An adaptive moments-based interface reconstruction using intersection of the cell with one half-plane, two half-planes and a circle

We present a new adaptive moment-of-fluid (A-MOF) interface reconstruction method. It uses the zeroth, first, and second moments of the fragment of material inside a cell of the mesh to construct a shape that approximates the respective material fragment. The new method requires information about the material moments only for the cell under consideration. The adaptive method chooses between shapes obtained by the intersection of the cell with one half-plane, two half-planes, or a circle. The A-MOF method allows to exactly reproduce several convex shapes: corners, filaments, and their concave cell-complements; as well as pieces of the circles and its cell-compliments. Interface reconstruction is formulated as a local (for each cell), non-linear, equality constrained optimization problem, which does not require additional communication and allows for an efficient parallel implementation. In conclusion, we present an extensive set of test problems, both for interface reconstruction on a single cell, and for reconstruction of a variety of shapes on the entire mesh.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

On-chip generation and control of the vortex beam

A method to generate and control the amplitude and phase distributions of an optical vortex beam is proposed. By introducing a holographic grating on the top of a dielectric waveguide, the free space vortex beam and the in-plane guiding wave can be converted to each other. This microscale holographic grating is very robust against the variation of geometry parameters. The designed vortex beam generator can produce the target beam with a fidelity up to 0.93, and the working bandwidth is about 175 nm with the fidelity larger than 0.80. In addition, a multiple generator composed of two holographic gratings on two parallel waveguides is studied, which can perform an effective and flexible modulation on the vortex beam by controlling the phase of the input light. Our work opens an available avenue towards the integrated orbital angular momentum devices with multiple degrees of optical freedom, which can be used for optical tweezers, micronano imaging, information processing, and so on.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗