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DOE OSTI2017

Structure of virtual photon polarization in ultrarelativistic heavy-ion collisions

Anisotropy in heavy-ion collisions leads to polarization of both direct and virtual photons, the latter detected via internal conversion to dileptons pairs. Thus measurement of photon polarization probes the anisotropy at all stages of collisions. In order to characterize the polarization of virtual photons, we derive here the general structure of the photon polarization operator, ρ μ ν , in an anisotropic medium, in terms of the four spectral functions, two transverse and one longitudinal, as usual, plus a new spectral function that reflects anisotropy in asymmetric collisions; and derive the local production rate of dilepton pairs in terms of these four functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Direct virtual photon production in Au+Au collisions at s N N = 200 GeV

We report the direct virtual photon invariant yields in the transverse momentum ranges 1 < p T < 3 GeV / c and 5 < p T < 10 GeV / c at mid-rapidity derived from the dielectron invariant mass continuum region 0.10 < M e e < 0.28 GeV / c 2 for 0–80% minimum-bias Au+Au collisions at s N N = 200 GeV . A clear excess in the invariant yield compared to the nuclear overlap function T A A scaled p + p reference is observed in the p T range 1 < p T < 3 GeV / c . For p T > 6 GeV / c the production follows T A A scaling. Model calculations with contributions from thermal radiation and initial hard parton scattering are consistent within uncertainties with the direct virtual photon invariant yield.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

Identification of endocrine disrupting chemicals is one of the important goals of environmental chemical hazard screening. We report on the development of validated in silico predictors of chemicals likely to cause estrogen receptor (ER)-mediated endocrine disruption to facilitate their prioritization for future screening. A database of relative binding affinity of a large number of ERα and/or ERβ ligands was assembled (546 for ERα and 137 for ERβ). Both single-task learning (STL) and multi-task learning (MTL) continuous quantitative structure–activity relationship (QSAR) models were developed for predicting ligand binding affinity to ERα or ERβ. High predictive accuracy was achieved for ERα binding affinity (MTL R{sup 2} = 0.71, STL R{sup 2} = 0.73). For ERβ binding affinity, MTL models were significantly more predictive (R{sup 2} = 0.53, p < 0.05) than STL models. In addition, docking studies were performed on a set of ER agonists/antagonists (67 agonists and 39 antagonists for ERα, 48 agonists and 32 antagonists for ERβ, supplemented by putative decoys/non-binders) using the following ER structures (in complexes with respective ligands) retrieved from the Protein Data Bank: ERα agonist (PDB ID: 1L2I), ERα antagonist (PDB ID: 3DT3), ERβ agonist (PDB ID: 2NV7), and ERβ antagonist (PDB ID: 1L2J). We found that all four ER conformations discriminated their corresponding ligands from presumed non-binders. Finally, both QSAR models and ER structures were employed in parallel to virtually screen several large libraries of environmental chemicals to derive a ligand- and structure-based prioritized list of putative estrogenic compounds to be used for in vitro and in vivo experimental validation. - Highlights: • This is the largest curated dataset inclusive of ERα and β (the latter is unique). • New methodology that for the first time affords acceptable ERβ models. • A combination of QSAR and docking enables prediction of affinity and function. • The results have potential applications to green chemistry. • Models are publicly available for virtual screening via a web portal.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion

Several novel methods for performing calculations relevant to quantum chemistry on quantum computers have been proposed but not yet explored experimentally. Virtual quantum subspace expansion is one such algorithm developed for modeling complex molecules using their full orbital space and without the need for additional quantum resources. Here, we implement this method on the IBM Q platform and calculate the potential energy curves of the hydrogen and lithium dimers using only two qubits and simple classical post-processing. A comparable level of accuracy would require twenty qubits with previous approaches. We also develop an approach to minimize the impact of experimental noise on the stability of a generalized eigenvalue problem that is a crucial component of the algorithm. Our results demonstrate that virtual quantum subspace expansion works well in practice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

This letter announces the Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE materials DB), the first database to include downloadable excited-state structures (S 0 , S 1 , T 1 ) and photophysical properties. Furthermore, VERDE materials DB is searchable, open-access via www.verdedb.org , and focused on light-responsive π-conjugated organic molecules with applications in green chemistry, organic solar cells, and organic redox flow batteries. It includes results of our active and past virtual screening studies; to date, more than 13 000 density functional theory (DFT) calculations have been performed on 1 500 molecules to obtain frontier molecular orbitals and photophysical properties, including excitation energies, dipole moments, and redox potentials. To improve community access, we have made VERDE materials DB available via an integration with the Materials Data Facility. We are leveraging VERDE materials DB to train machine learning algorithms to identify new materials and structure–property relationships between molecular ground- and excited-states. We present a case-study involving photoaffinity labels, including predictions of new diazirine-based photoaffinity labels anticipated to have high photostabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

A glimpse of gluons through deeply virtual compton scattering on the proton

The proton is composed of quarks and gluons, bound by the most elusive mechanism of strong interaction called confinement. In this work, the dynamics of quarks and gluons are investigated using deeply virtual Compton scattering (DVCS): produced by a multi-GeV electron, a highly virtual photon scatters off the proton which subsequently radiates a high energy photon. Similarly to holography, measuring not only the magnitude but also the phase of the DVCS amplitude allows to perform 3D images of the internal structure of the proton. The phase is made accessible through the quantum-mechanical interference of DVCS with the Bethe-Heitler (BH) process, in which the final photon is emitted by the electron rather than the proton. Here, we report herein the first full determination of the BH-DVCS interference by exploiting the distinct energy dependences of the DVCS and BH amplitudes. In the high energy regime where the scattering process is expected to occur off a single quark in the proton, these accurate measurements show an intriguing sensitivity to gluons, the carriers of the strong interaction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

A Sheath Model for Negative Ion Sources Including the Formation of a Virtual Cathode

A one dimensional model of the sheath between the plasma and the wall in a negative ion source has been developed. The plasma consists of positive ions, electrons and negative ions. The model takes into account the emission of negative ions from the wall into the sheath and thus represents the conditions in a caesiated ion source with surface production of negative ions. At high current densities of the emitted negative ions, the sheath is unable to support the transport of all the negative ions to the plasma and a virtual cathode is formed. This model takes this into account and allows the calculation of the transported negative ions across the sheath with the virtual cathode. The model has been extended to allow the linkage between plasma conditions at the sheath edge and the plasma to be made. Comparisons are made between the results of the model and experimental measurements.

43 PARTICLE ACCELERATORS↗

DOE OSTI2012

Deeply Virtual Compton Scattering and Meson Production at Jlab/CLAS

This report reviews the recent experimental results from the CLAS collaboration (Hall B of Jefferson Lab, or JLab) on Deeply Virtual Compton Scattering (DVCS) and Deeply Virtual Meson Production (DVMP) and discusses their interpretation in the framework of Generalized Parton Distributions (GPDs). The impact of the experimental data on the applicability of the GPD mechanism to these exclusive reactions is discussed. Initial results obtained from JLab 6 GeV data indicate that DVCS might already be interpretable in this framework while GPD models fail to describe the exclusive meson production (DVMP) data with the GPD parameterizations presently used. An exception is the {phi} meson production for which the GPD mechanism appears to apply. The recent global analyses aiming to extract GPDs from fitting DVCS CLAS and world data are discussed. The GPD experimental program at CLAS12, planned with the upcoming 12 GeV upgrade of JLab, is briefly presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Variation of anode grid surface morphology and its effect on operation of a triode virtual cathode oscillator

After repeatedly operation of a triode virtual cathode oscillator, the surface morphology of anode grid is studied by a scanning electron microscope. It is found that there are many quasi-periodic sawteeth formed on the anode grid, which are about 300-500 {mu}m in height, {approx}200 {mu}m in width, and 150-200 {mu}m in period. The formation of this sawteeth implies that there is possible Rayleigh-Taylor-like instability on the anode grid during the irradiation by high-current relativistic electron beam. These sawteeth enhance the electric field on anode grid, leading to more feasible of anode plasma generation, and more rapidly expansion of that plasma. As a result, the electron transmissivity of anode grid is decreased, the output microwave power of the virtual cathode oscillator is lowered and its operational performance is degraded.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2012

Recover soft x-ray spectrum using virtual flat response channels with filtered x-ray diode array

A method for the recovery of soft x-ray spectra in indirect-drive inertial confinement fusion experiments is presented. Virtual detection channels with bandpass responses are obtained using linear combinations of the channel response functions of a filtered x-ray diode array and a weighted correction is introduced to improve the recovery. These virtual channels can be used to calculate radiation fluxes in some specific photon energy bands and hence to recover the spectrum of the whole photon energy range from 80 eV to 4.5 keV. Examples are listed which demonstrate the capability of this method to unfold various spectra such as Planck spectra with different radiation temperatures and to obtain x-ray flux of certain narrow energy interval.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2013

Microwave radiation power of relativistic electron beam with virtual cathode in the external magnetic field

The study of the output power of the electromagnetic radiation of the relativistic electron beam (REB) with virtual cathode in the presence of external magnetic field has been found out. The typical dependencies of the output microwave power of the vircator versus external magnetic field have been analyzed by means of 3D electromagnetic simulation. It has been shown that the power of vircator demonstrates several maxima with external magnetic field growth. The characteristic features of the power behavior are determined by the conditions of the virtual cathode formation in the presence of the external transversal magnetic field and the REB self-magnetic fields.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

Higher harmonics generation in relativistic electron beam with virtual cathode

The study of the microwave generation regimes with intense higher harmonics taking place in a high-power vircator consisting of a relativistic electron beam with a virtual cathode has been made. The characteristics of these regimes, in particular, the typical spectra and their variations with the change of the system parameters (beam current, the induction of external magnetic field) as well as physical processes occurring in the system have been analyzed by means of 3D electromagnetic simulation. It has been shown that the system under study demonstrates the tendency to the sufficient growth of the amplitudes of higher harmonics in the spectrum of current oscillations in the VC region with the increase of beam current. The obtained results allow us to consider virtual cathode oscillators as promising high power mmw-to-THz sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals

Electron correlation methods based on symmetry-adapted canonical Hartree-Fock orbitals can be speeded up significantly in the well known group theoretical manner, using the fact that integrals vanish unless the integrand is totally symmetric. In contrast to this, local electron correlation methods cannot benefit from such simplifications, since the localized molecular orbitals (LMOs) generally do not transform according to irreducible representations of the underlying point group symmetry. Instead, groups of LMOs become symmetry-equivalent and this can be exploited to accelerate local calculations. We describe an implementation of such a symmetry treatment for density-fitted local Møller-Plesset perturbation theory, using various types of virtual orbitals: Projected atomic orbitals, orbital specific virtuals, and pair natural orbitals. The savings by the symmetry treatment are demonstrated by calculations for several large molecules having different point group symmetries. Benchmarks for the parallel execution efficiency of our method are also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Metrological analysis of a virtual flowmeter-based transducer for cryogenic helium

The metrological performance of a virtual flowmeter-based transducer for monitoring helium under cryogenic conditions is assessed. At this aim, an uncertainty model of the transducer, mainly based on a valve model, exploiting finite-element approach, and a virtual flowmeter model, based on the Sereg-Schlumberger method, are presented. The models are validated experimentally on a case study for helium monitoring in cryogenic systems at the European Organization for Nuclear Research (CERN). The impact of uncertainty sources on the transducer metrological performance is assessed by a sensitivity analysis, based on statistical experiment design and analysis of variance. In this way, the uncertainty sources most influencing metrological performance of the transducer are singled out over the input range as a whole, at varying operating and setting conditions. This analysis turns out to be important for CERN cryogenics operation because the metrological design of the transducer is validated, and its components and working conditions with critical specifications for future improvements are identified.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Existence of a virtual cathode close to a strongly electron emissive wall in low density plasmas

The interaction between an electron emissive wall, electrically biased in a plasma, is revisited through a simple fluid model. We search for realistic conditions of the existence of a non-monotonic plasma potential profile with a virtual cathode as it is observed in several experiments. We mainly focus our attention on thermionic emission related to the operation of emissive probes for plasma diagnostics, although most conclusions also apply to other electron emission processes. An extended Bohm criterion is derived involving the ratio between the two different electron densities at the potential minimum and at the background plasma. The model allows a phase-diagram analysis, which confirms the existence of the non-monotonic potential profiles with a virtual cathode. This analysis shows that the formation of the potential well critically depends on the emitted electron current and on the velocity at the sheath edge of cold ions flowing from the bulk plasma. As a consequence, a threshold value of the governing parameter is required, in accordance to the physical nature of the electron emission process. The latter is a threshold wall temperature in the case of thermionic electrons. Experimental evidence supports our numerical calculations of this threshold temperature. Besides this, the potential well becomes deeper with increasing electron emission, retaining a fraction of the released current which limits the extent of the bulk plasma perturbation. This noninvasive property would explain the reliable measurements of plasma potential by using the floating potential method of emissive probes operating in the so-called strong emission regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Taming the virtual space for incremental full configuration interaction

Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend iFCI beyond previous basis set limitations, this work introduces a novel natural orbital (NO) screening approach, incremental NO full configuration interaction (iNO-FCI). By consideration of the importance of virtual orbital selection in the convergence of iFCI, iNO-FCI maximizes the consistency between orbitals selected for each correlated body. iNO-FCI employs a principle of cancellation of errors and ensures that the same set of virtual NOs is used for interdependent terms. Here, this strategy significantly reduces computational cost without compromising precision. Computational savings of up to 95% are demonstrated, allowing access to larger basis sets that were previously computationally prohibitive. iNO-FCI is herein introduced and benchmarked for several difficult test cases involving double-bond dissociation, biradical systems, conjugated π systems, and the spin gap of a Cu-based transition metal complex.

Correlation energy↗

DOE OSTI2014

Search for bright nearby M dwarfs with virtual observatory tools

Using Virtual Observatory tools, we cross-matched the Carlsberg Meridian 14 and the 2MASS Point Source catalogs to select candidate nearby bright M dwarfs distributed over ∼25,000 deg{sup 2}. Here, we present reconnaissance low-resolution optical spectra for 27 candidates that were observed with the Intermediate Dispersion Spectrograph at the 2.5 m Isaac Newton Telescope (R≈ 1600). We derived spectral types from a new spectral index, R, which measures the ratio of fluxes at 7485-7015 Å and 7120-7150 Å. We also used VOSA, a Virtual Observatory tool for spectral energy distribution fitting, to derive effective temperatures and surface gravities for each candidate. The resulting 27 targets were M dwarfs brighter than J = 10.5 mag, 16 of which were completely new in the Northern hemisphere and 7 of which were located at less than 15 pc. For all of them, we also measured Hα and Na I pseudo-equivalent widths, determined photometric distances, and identified the most active stars. The targets with the weakest sodium absorption, namely, J0422+2439 (with X-ray and strong Hα emissions), J0435+2523, and J0439+2333, are new members in the young Taurus-Auriga star-forming region based on proper motion, spatial distribution, and location in the color-magnitude diagram, which reopens the discussion on the deficit of M2-4 Taurus stars. Finally, based on proper motion diagrams, we report on a new wide M dwarf binary system in the field, LSPM J0326+3929EW.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Virtual machine provisioning, code management, and data movement design for the Fermilab HEPCloud Facility

The Fermilab HEPCloud Facility Project has as its goal to extend the current Fermilab facility interface to provide transparent access to disparate resources including commercial and community clouds, grid federations, and HPC centers. This facility enables experiments to perform the full spectrum of computing tasks, including data-intensive simulation and reconstruction. We have evaluated the use of the commercial cloud to provide elasticity to respond to peaks of demand without overprovisioning local resources. Full scale data-intensive workflows have been successfully completed on Amazon Web Services for two High Energy Physics Experiments, CMS and NOνA, at the scale of 58000 simultaneous cores. This paper describes the significant improvements that were made to the virtual machine provisioning system, code caching system, and data movement system to accomplish this work. The virtual image provisioning and contextualization service was extended to multiple AWS regions, and to support experiment-specific data configurations. A prototype Decision Engine was written to determine the optimal availability zone and instance type to run on, minimizing cost and job interruptions. We have deployed a scalable on-demand caching service to deliver code and database information to jobs running on the commercial cloud. It uses the frontiersquid server and CERN VM File System (CVMFS) clients on EC2 instances and utilizes various services provided by AWS to build the infrastructure (stack). We discuss the architecture and load testing benchmarks on the squid servers. We also describe various approaches that were evaluated to transport experimental data to and from the cloud, and the optimal solutions that were used for the bulk of the data transport. Finally, we summarize lessons learned from this scale test, and our future plans to expand and improve the Fermilab HEP Cloud Facility.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗