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DOE OSTI2022

Cross-correlation of Dark Energy Survey Year 3 lensing data with ACT and Planck thermal Sunyaev-Zel’dovich effect observations. I. Measurements, systematics tests, and feedback model constraints

Here we present a tomographic measurement of the cross-correlation between thermal Sunyaev-Zel’dovich (TSZ) maps from Planck and the Atacama Cosmology Telescope and weak galaxy lensing shears measured during the first three years of observations of the Dark Energy Survey. This correlation is sensitive to the thermal energy in baryons over a wide redshift range and is therefore a powerful probe of astrophysical feedback. We detect the correlation at a statistical significance of 21σ, the highest significance to date. We examine the TSZ maps for potential contaminants, including cosmic infrared background and radio sources, finding that cosmic infrared background has a substantial impact on our measurements and must be taken into account in our analysis. We use the cross-correlation measurements to test different feedback models. In particular, we model the TSZ using several different pressure profile models calibrated against hydrodynamical simulations. Our analysis marginalizes over redshift uncertainties, shear calibration biases, and intrinsic alignment effects. We also marginalize over Ω m and σ 8 using Planck or DES priors. We find that the data prefer the model with a low amplitude of the pressure profile at small scales, compatible with a scenario with strong active galactic nuclei feedback and ejection of gas from the inner part of the halos. When using a more flexible model for the shear profile, constraints are weaker, and the data cannot discriminate between different baryonic prescriptions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Joint analysis of Dark Energy Survey Year 3 data and CMB lensing from SPT and Planck . I. Construction of CMB lensing maps and modeling choices

Joint analyses of cross-correlations between measurements of galaxy positions, galaxy lensing, and lensing of the cosmic microwave background (CMB) offer powerful constraints on the large-scale structure of the Universe. In a forthcoming analysis, we will present cosmological constraints from the analysis of such cross-correlations measured using Year 3 data from the Dark Energy Survey (DES), and CMB data from the South Pole Telescope (SPT) and Planck. Here we present two key ingredients of this analysis: (1) an improved CMB lensing map in the SPT-SZ survey footprint and (2) the analysis methodology that will be used to extract cosmological information from the cross-correlation measurements. Relative to previous lensing maps made from the same CMB observations, we have implemented techniques to remove contamination from the thermal Sunyaev Zel’dovich effect, enabling the extraction of cosmological information from smaller angular scales of the cross-correlation measurements than in previous analyses with DES Year 1 data. We describe our model for the cross-correlations between these maps and DES data, and validate our modeling choices to demonstrate the robustness of our analysis. We then forecast the expected cosmological constraints from the galaxy survey-CMB lensing auto and cross-correlations. We find that the galaxy-CMB lensing and galaxy shear-CMB lensing correlations will on their own provide a constraint on S 8 =σ 8 $\sqrt{Ωm/0.3}$ at the few percent level, providing a powerful consistency check for the DES-only constraints. Finally, we explore scenarios where external priors on shear calibration are removed, finding that the joint analysis of CMB lensing cross-correlations can provide constraints on the shear calibration amplitude at the 5% to 10% level.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Joint analysis of Dark Energy Survey Year 3 data and CMB lensing from SPT and P l a n c k . II. Cross-correlation measurements and cosmological constraints

Cross-correlations of galaxy positions and galaxy shears with maps of gravitational lensing of the cosmic microwave background (CMB) are sensitive to the distribution of large-scale structure in the Universe. Such cross-correlations are also expected to be immune to some of the systematic effects that complicate correlation measurements internal to galaxy surveys. We present measurements and modeling of the cross-correlations between galaxy positions and galaxy lensing measured in the first three years of data from the Dark Energy Survey with CMB lensing maps derived from a combination of data from the 2500 deg 2 SPT-SZ survey conducted with the South Pole Telescope and full-sky data from the Planck satellite. The CMB lensing maps used in this analysis have been constructed in a way that minimizes biases from the thermal Sunyaev Zel’dovich effect, making them well suited for cross-correlation studies. The total signal-to-noise of the cross-correlation measurements is 23.9 (25.7) when using a choice of angular scales optimized for a linear (nonlinear) galaxy bias model. Here we use the cross-correlation measurements to obtain constraints on cosmological parameters. For our fiducial galaxy sample, which consist of four bins of magnitude-selected galaxies, we find constraints of Ω m =0.272$^{+0.032}_{-0.052}$ and S 8 ≡σ8$\sqrt{Ω_m/0.3}$=0.736$^{+0.032}_{-0.028}$ (Ω m =0.245$^{+0.026}_{-0.044}$ and S 8 =0.734$^{+0.035}_{-0.028}$) when assuming linear (nonlinear) galaxy bias in our modeling. Considering only the cross-correlation of galaxy shear with CMB lensing, we find Ω m =0.270$^{+0.043}_{-0.061}$ and S 8 =0.740$^{+0.034}_{-0.029}$. Our constraints on S8 are consistent with recent cosmic shear measurements, but lower than the values preferred by primary CMB measurements from Planck.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Joint analysis of Dark Energy Survey Year 3 data and CMB lensing from SPT and Planck . III. Combined cosmological constraints

Here we present cosmological constraints from the analysis of two-point correlation functions between galaxy positions and galaxy lensing measured in Dark Energy Survey (DES) Year 3 data and measurements of cosmic microwave background (CMB) lensing from the South Pole Telescope (SPT) and Planck. When jointly analyzing the DES-only two-point functions and the DES cross-correlations with SPT+Planck CMB lensing, we find Ω m = 0.344 ± 0.030 and S 8 ≡ σ 8 (Ω m /0.3) 0.5 = 0.773 ± 0.016, assuming ΛCDM. When additionally combining with measurements of the CMB lensing autospectrum, we find Ω m = 0.306$^{+0.018}_{-0.021}$ and S 8 = 0.792 ± 0.012. The high signal-to-noise of the CMB lensing cross-correlations enables several powerful consistency tests of these results, including comparisons with constraints derived from cross-correlations only, and comparisons designed to test the robustness of the galaxy lensing and clustering measurements from DES. Applying these tests to our measurements, we find no evidence of significant biases in the baseline cosmological constraints from the DES-only analyses or from the joint analyses with CMB lensing cross-correlations. However, the CMB lensing cross-correlations suggest possible problems with the correlation function measurements using alternative lens galaxy samples, in particular the redMaGiC galaxies and high-redshift MagLim galaxies, consistent with the findings of previous studies. We use the CMB lensing cross-correlations to identify directions for further investigating these problems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Bell inequalities in 2-2 scattering

We consider Bell inequalities in 2-2 scattering of photons, gravitons, fermions, and pions. We choose measurement settings that give maximum Bell violation for maximally entangled states and calculate the relevant Bell inequalities for these processes. For photon scattering at low energies, quantum electrodynamics exhibits Bell violation for all scattering angles except for a small transverse region. This leads to a fine-tuning problem. Incorporating a light axion/axionlike particle removes the fine-tuning problem and constrains the axion-coupling–axion-mass parameters. Allowing for graviton exchange and demanding Bell violation in photon scattering, we find that the weak-gravity conjecture is satisfied. Quantum gravity effects on axion coupling is discussed. For 2-2 graviton scattering, we find that CEMZ bounds allow for, at most, small Bell violations. Restriction on the Weinberg angle is found by demanding Bell violation in Bhabha scattering. We use recent $S$-matrix bootstrap data for pions and photons to study the Bell parameter in the space of allowed $S$-matrices. In the photon case, we study the Bell parameters as a function of energy and find support for the effective field theory observations. We discuss Bell parameter for pion $S$-matrices, which are qutrits. For pions, we find that there is a minimization of a suitable Bell parameter for $S$-matrices which exhibit Regge behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Hidden conformal symmetry from the lattice

We analyze newly expanded and refined data from lattice studies of an SU(3) gauge theory with eight Dirac fermions in the fundamental representation. We focus on the light composite states emerging from these studies, consisting of a set of pseudoscalars and a single light scalar. We first consider the view that this theory is just outside the conformal window. In this case, the pseudoscalars arise from spontaneous breaking of chiral symmetry. Identifying the scalar in this case as an approximate dilaton, we fit the lattice data to a dilaton effective field theory, finding that it yields a good fit even at lowest order. For comparison, we then consider the possibility that the theory is inside the conformal window. The fermion mass provides a deformation, triggering confinement. We employ simple scaling laws to fit the lattice data, and find that it is of lesser quality.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. Validation on simulations

Beyond-two-point statistics contain additional information on cosmological as well as astrophysical and observational (systematics) parameters. In this methodology paper we provide an end-to-end simulationbased analysis of a set of Gaussian and non-Gaussian weak lensing statistics using detailed mock catalogs of the Dark Energy Survey (DES). Here, we implement: 1) second and third moments; 2) wavelet phase harmonics (WPH); 3) the scattering transform (ST). Our analysis is fully based on simulations, it spans a space of seven $νw$CDM cosmological parameters, and it forward models the most relevant sources of systematics of the data (masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration). We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a likelihood-free-inference approach. We validate the pipeline extensively, and we find that WPH exhibits the strongest performance when combined with second moments, followed by ST, and then by third moments. The combination of all the different statistics further enhances constraints with respect to second moments, up to 25 percent, 15 percent, and 90 percent for S 8 , Ω m , and the figure-of-merit FoM S8;Ωm , respectively. We further find that non-Gaussian statistics improve constraints on w and on the amplitude of intrinsic alignment with respect to second moments constraints. The methodological advances presented here are suitable for application to Stage IV surveys from Euclid, Rubin-LSST, and Roman with additional validation on mock catalogs for each survey. In a companion paper we present an application to DES Year 3 data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. II. cosmological results

Here, we present a simulation-based cosmological analysis using a combination of Gaussian and non-Gaussian statistics of the weak lensing mass (convergence) maps from the first three years of the Dark Energy Survey. We implement the following: (1) second and third moments; (2) wavelet phase harmonics; (3) the scattering transform. Our analysis is fully based on simulations, spans a space of seven 𝑤 Cold Dark Matter (𝑤⁢ CDM) cosmological parameters, and forward models the most relevant sources of systematics inherent in the data: masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration. We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a simulation-based inference approach. Including and combining different non-Gaussian statistics is a powerful tool that strongly improves constraints over Gaussian statistics (in our case, the second moments); in particular, the figure of merit (𝑆 8 , Ω m ) is improved by 70% (Λ ⁢CDM) and 90% (𝑤 ⁢CDM). When all the summary statistics are combined, we achieve a 2% constraint on the amplitude of fluctuations parameter 𝑆 8 ≡ 𝜎 8 ⁢(Ω m /0.3) 0.5 , obtaining 𝑆 8 = 0.794 ±0.017 (Λ⁢ CDM) and 𝑆 8 = 0.817 ±0.021 (𝑤 ⁢CDM), and a ∼10% constraint on Ω m , obtaining Ω m =0.259 ±0.025 (Λ ⁢CDM) and Ω m = 0.273 ±0.029 (𝑤⁢ CDM). In the context of the 𝑤⁢ CDM scenario, these statistics also strengthen the constraints on the parameter 𝑤, obtaining 𝑤 <−0.72. The constraints from different statistics are shown to be internally consistent (with a 𝑝-value>0.1 for all combinations of statistics examined). We compare our results to other weak lensing results from the first three years of the Dark Energy Survey data, finding good consistency; we also compare with results from external datasets, such as planck constraints from the cosmic microwave background, finding statistical agreement, with discrepancies no greater than <2.2⁢𝜎.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Study of η and dipion transitions in Υ ( 4 S ) decays to lower bottomonia

Here, we study hadronic transitions between bottomonium states using 496 fb - 1 data collected at the Υ ( 4 S ) resonance with the Belle detector at the KEKB asymmetric energy e + e - collider. We measure B ( Υ ( 4 S ) → π + π - Υ ( 1 S ) ) = ( 8.2 ± 0.5 ( stat ) ± 0.4 ( syst ) ) × 10 - 5 , B ( Υ ( 4 S ) → π + π - Υ ( 2 S ) ) = ( 7.9 ± 1.0 ( stat ) ± 0.4 ( syst ) ) × 10 - 5 , and B ( Υ ( 4 S ) → η Υ ( 1 S ) ) = ( 1.70 ± 0.23 ( stat ) ± 0.08 ( syst ) ) × 10 - 4 . We measure the ratio of branching fractions R = B ( Υ ( 4 S ) → η Υ ( 1 S ) ) / B ( Υ ( 4 S ) → π + π - Υ ( 1 S ) ) = 2.07 ± 0.30 ( stat ) ± 0.11 ( syst ) . We search for the decay Υ ( 1 D 3 1 , 2 ) → η Υ ( 1 S ) , but do not find significant evidence for such a transition. We also measure the initial-state radiation production cross sections of the Υ ( 2 S , 3 S ) resonances and we find values compatible with the expected ones. Finally, the analysis of the Υ ( 4 S ) → π + π - Υ ( 1 S ) events reflects indications for a resonant contribution due to the f 0 ( 980 ) meson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Dark Energy Survey Year 1 Results: Cosmological Constraints from Cosmic Shear

Here, we use 26 million galaxies from the Dark Energy Survey (DES) Year 1 shape catalogs over 1321 deg 2 of the sky to produce the most significant measurement of cosmic shear in a galaxy survey to date. We constrain cosmological parameters in both the flat CDM and wCDM models, while also varying the neutrino mass density. These results are shown to be robust using two independent shape catalogs, two independent photo- z calibration methods, and two independent analysis pipelines in a blind analysis. We find a 3% fractional uncertainty on σ 8 ( Ω m =0.3)0.5 = 0.789$+0.024\atop{0.026}$ at 68% CL, which is a factor of three improvement over the fractional constraining power of our DES Science Verification results and a factor 1.5 tighter than the previous state-of-the-art cosmic shear results. In wCDM, we find a 5% fractional uncertainty on 8( m=0:3)0:5 = 0.789$+0.036\atop{0.038}$ and a dark energy equation-of-state w = -0.82$+0.26\atop{-0.48}$. Though we find results that are consistent with previous cosmic shear constraints in 8 – m, we nevertheless see no evidence for disagreement of our weak lensing data with data from the CMB. Finally, we find no evidence preferring a wCDM model allowing w≠ -1. Finally, we expect further significant improvements with subsequent years of DES data, which will more than triple the sky coverage of our shape catalogs and double the effective integrated exposure time per galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Optimal surface-tension isotropy in the Rothman-Keller color-gradient lattice Boltzmann method for multiphase flow

The Rothman-Keller color-gradient (CG) lattice Boltzmann method is a popular method to simulate two-phase flow because of its ability to deal with fluids with large viscosity contrasts and a wide range of interfacial tensions. Here, two fluids are labeled red and blue, and the gradient in the color difference is used to compute the effect of interfacial tension. It is well known that finite-difference errors in the color-gradient calculation lead to anisotropy of interfacial tension and errors such as spurious currents. Here, we investigate the accuracy of the CG calculation for interfaces between fluids with several radii of curvature and find that the standard CG calculations lead to significant inaccuracy. Specifically, we observe significant anisotropy of the color gradient of order 7% for high curvature of an interface such as when a pinchout occurs. We derive a second order accurate color gradient and find that the diagonal nearest neighbors can be weighted differently than in the usual color-gradient calculation such that anisotropy is minimized to a fraction of a percent. The optimal weights that minimize anisotropy for the smallest radius of curvature interface are found to be w = (0.298, 0.284, 0.275) for diagonal nearest neighbors for the cases of the interface smoothing parameter β = (0.5, 0.7, 0.99), somewhat higher than the w = 0.25 value derived by Leclaire et al. [Leclaire, Reggio, and Trepanier, Computers and Fluids 48, 98 (2011)] based on obtaining isotropic errors to second order. We find that use of these optimal w values yields over a factor of 10 decrease in anisotropy and over a factor of 30 decrease in mean anisotropy relative to using the standard w = 1 value. And we find a factor of about 2 decrease in the anisotropic error and up to factor 15 decrease in mean anisotropic error relative to the choice of w = 0.25 for small radius of curvature interfaces. The improved CG calculations will allow the method to be more reliably applied to studies of phenomenology and pore scale processes such as viscous and capillary fingering, and droplet formation where surface-tension isotropy of narrow fingers and small droplets plays a crucial role in correctly capturing phenomenology. We present an example illustrating how different phenomena can be captured using the improved color-gradient method. Namely, we present simulations of a wetting fluid invading a fluid filled pipe where the viscosity ratio of fluids is unity in which droplets form at the transition to fingering using the improved CG calculations that are not captured using the standard CG calculations. We present an explanation of why this is so which relates to anisotropy of the surface tension, which inhibits the pinchouts needed to form droplets.

58 GEOSCIENCES↗

DOE OSTI2015

Search for Violation of CPT and Lorentz Invariance in B-s(0) Meson Oscillations

We present the first search for CPT-violating effects in the mixing of B 0 s mesons using the full Run II data set with an integrated luminosity of 10.4 fb -1 of proton-antiproton collisions collected using the D0 detector at the Fermilab Tevatron Collider. We measure the CPT-violating asymmetry in the decay B 0 s → µ ± D ± s as a function of celestial direction and sidereal phase. We find no evidence for CPT-violating effects and place limits on the direction and magnitude of flavor-dependent CPTand Lorentz-invariance violating coupling coefficients. We find 95% confidence intervals of Δa⊥ < 1.2 × 10 -12 GeV and (-0.8 < ΔaT - 0.396Δa Z < 3.9) × 10 -13 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Glue Spin and Helicity in the Proton from Lattice QCD

We report the first lattice QCD calculation of the glue spin in the nucleon. The lattice calculation is carried out with valence overlap fermions on 2+1 flavor DWF gauge configurations on four lattice spacings and four volumes including an ensemble with physical values for the quark masses. The glue spin S_G in the Coulomb gauge in the MSbar scheme is obtained with the 1-loop perturbative matching. We find the results fairly insensitive to lattice spacing and quark masses. We also find that the proton momentum dependence of S_G in the range 0≤|p|<1.5 GeV is very mild, and we determine it in the large momentum limit to be S_G= 0.251(47)(16) at the physical pion mass in the MSbar scheme at μ^2= 10 GeV^2. If the matching procedure in large momentum effective theory is neglected, S_G is equal to the glue helicity measured in high-energy scattering experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Dynamical Correlations and Order in Magic-Angle Twisted Bilayer Graphene

The interplay of dynamical correlations and electronic ordering is pivotal in shaping phase diagrams of correlated quantum materials. In magic-angle twisted bilayer graphene, transport, thermodynamic, and spectroscopic experiments pinpoint a competition between distinct low-energy states with and without electronic order, as well as between localized and delocalized charge carriers. In this study, we utilize dynamical mean-field theory on the topological heavy fermion model of twisted bilayer graphene to investigate the emergence of electronic correlations and long-range order in the absence of strain. We contrast moment formation, Kondo screening, and ordering on a temperature basis and explain the nature of emergent correlated states based on three central phenomena: (i) the formation of local spin and valley isospin moments around 100 K, (ii) the ordering of the local isospin moments around 10 K preempting Kondo screening, and (iii) a cascadic redistribution of charge between localized and delocalized electronic states upon doping. At integer fillings, we find that low-energy spectral weight is depleted in the symmetric phase, while we find insulating states with gaps enhanced by exchange coupling in the zero-strain ordered phases. Doping away from integer filling results in distinct metallic states: a “bad metal” above the ordering temperature, where scattering off the disordered local moments suppresses electronic coherence, and a “good metal” in the ordered states with coherence of quasiparticles facilitated by isospin order. This finding reveals coherence from order as the microscopic mechanism behind the Pomeranchuk effect observed experimentally by Rozen [] and by Saito []. Upon doping, there is a periodic charge reshuffling between localized and delocalized electronic orbitals leading to cascades of doping-induced Lifshitz transitions, local spectral weight redistributions, and periodic variations of the electronic compressibility ranging from nearly incompressible to negative. Our findings highlight the essential role of charge transfer, hybridization, and ordering in shaping the electronic excitations and thermodynamic properties in twisted bilayer graphene and provide a unified understanding of the most puzzling aspects of scanning tunneling spectroscopy, transport, and compressibility experiments. Published by the American Physical Society 2024

Physics↗

DOE OSTI2025

Expansion-history preferences of DESI DR2 and external data

We explore the origin of the preference of Dark Energy Spectroscopic Instrument (DESI) Data Release 2 (DR2) baryon acoustic oscillation measurements and external data from cosmic microwave background (CMB) and type Ia supernovae (SNIa) that dark energy behavior departs from that expected in the standard cosmological model with vacuum energy (Λ ⁢CDM). In our analysis, we allow a flexible scaling of the expansion rate with redshift that nevertheless allows reasonably tight constraints on the quantities of interest, and adopt and validate a simple yet accurate compression of the CMB data that allows us to constrain our phenomenological model of the expansion history. We find that data consistently show a preference for a 3%–4% increase in the expansion rate at 𝑧 ≃ 0.7 relative to that predicted by the standard Λ⁢ CDM model, in excellent agreement with results from the less flexible (𝑤 0 ,𝑤 𝑎 ) parametrization which was used in previous analyses. Even though our model allows a departure from the best-fit Λ⁢ CDM model at zero redshift, we find no evidence for such a signal. We also find no evidence (at greater than 1⁢𝜎 significance) for a departure of the expansion rate from the Λ ⁢CDM predictions at higher redshifts for any of the data combinations that we consider. Altogether, our results strengthen the robustness of the findings using the combination of DESI, CMB, and SNIa data to dark-energy modeling assumptions.

Cosmological parameters↗

DOE OSTI2023

Experimental Evidence on Latency in a Fleet of Controllable Water Heaters

Demand response is an important emerging part of smart grids with wide coverage in theoretical and modeling research. However, experimental evidence on the real-life behavior of controllable loads is still limited. We present observations regarding latency and communication aspects of the operation on a fleet of residential water heaters in a smart neighborhood in Atlanta, GA. Our analysis shows that latency in water heaters is not constant and does not follow a Gaussian distribution. We also find that there is a systematic relationship between latency and hour of the day. Latency was found to increase during morning and evening hours compared to the afternoon. These findings could help better plan deployment of control for demand response programs. Understanding delays associated with controlling smart devices is crucial for proper design and algorithm development for optimization, frequency of dispatch, and override detection.

communication delay↗

DOE OSTI2019

Fleet-Scale Energy-Yield Degradation Analysis Applied to Hundreds of Residential and Nonresidential Photovoltaic Systems

We apply open-source calculations (RdTools) to performance data from more than 500 photovoltaic systems in the United States to quantify photovoltaic energy-yield degradation rates. We find that the residential systems considered in this study tended to show more system energy-yield degradation than the nonresidential systems considered here. Within the nonresidential systems, we find differences in the degradation rates associated with module technology - namely, that systems built with interdigitated-back-contact module technology tended to show slower degradation than conventional silicon or silicon heterojunction modules. We also find that in older nonresidential systems, degradation proceeded more rapidly later in system life. Within the residential systems considered here, we find that those exposed to more shade tended to show more rapid energy-yield degradation. Finally, considering both residential and nonresidential systems, we observe that higher operating temperature is correlated with more rapid degradation. The fleet-scale analysis demonstrated here highlights the importance of using a robust scalable analysis to consider large numbers of systems in order to identify factors associated with degradation risk.

14 SOLAR ENERGY↗

DOE OSTI2018

Visualization and Quantum Computation of Moire Superconductivity in Bilayer Graphene, Carbon Nanocones and Nanostrips

The purpose of this project is to visualize and study the electronic properties of carbon nanostructures. The principal structures studied are AA and AB (Bernal) stacked graphene bilayers, an 80C nanocone with pentagonal defects at its apex, and a 16C nanoring. Graphene and other based nanostructures have attracted much attention due to their unique electronic properties. For example, bilayer graphene shows superconductivity at certain magic angles of rotation. Open source molecular modeling and visualization programs like SAMSON, Avogadro, and VMD are utilized to generate the structures above. Using bond information in order to find nearest neighbors, an adjacency matrix can be generated from which the energy eigenvalues are solvable and are used to visualize the dispersion relation, free energy, persistent current, Green’s function, and entanglement entropy. The goal of this project is to study the effect of rotation on the electronic properties of bilayer graphene, particularly as it pertains to the magic angle where superconductivity occurs, as well as the electronic properties of the bilayer Moire patterns which emerge due to the superposition of the identical lattices at different angles. An important goal is to incorporate phonon interactions into the tight-binding model for carbon structures, and to utilize quantum based computing as a tool to find the ground state properties of these structures, particularly in the terminating case where boundary conditions have an effect.

97 MATHEMATICS AND COMPUTING↗