Turbulent Relaxation to Equilibrium in a Two-Dimensional Quantum Vortex Gas
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71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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Tumor-Infiltrating Lymphocytes in a Contemporary Cohort of Women with Ductal Carcinoma In Situ (DCIS)
Background: Growing evidence suggests that the tumor immune microenvironment influences breast cancer development and prognosis. Density of tumor-infiltrating lymphocytes (TILs) within invasive breast cancer is correlated with response to therapy, especially in triple-negative disease. The clinical relevance and outcomes of TILs within ductal carcinoma in situ (DCIS) are less understood. Methods: Our institutional database of 668 patients with pure DCIS from 2010 to 2018 was queried. TILs were evaluated by International TILs Working Group guidelines. Percentage of TILs was assessed from the densest focus (hotspot) in one high-power field of stroma touching the basement membrane. Statistical methods included cluster analyses (to define sparse versus dense TILs), logistic, and Cox regression models. Results: Sixty-nine patients with DCIS and TILs were evaluated, of whom 54 (78%) were treated by breast-conserving surgery. Thirteen (19%) patients had ipsilateral recurrence. Each recurrence (n = 13) was matched to four controls (n = 56) based on date of surgery. Median follow-up was 6.7 years. TILs were defined as sparse (< 45%) or dense (≥ 45%). Dense TILs were associated with younger age (p = 0.045), larger tumor size (p < 0.001), high nuclear grade (p = 0.010), comedo histology (p = 0.033), necrosis (p = 0.027), estrogen receptor (ER) negativity (p = 0.037), and ipsilateral recurrence (p = 0.001). Nine patients with dense TILs had mean time to recurrence of 73.5 months compared with four patients with sparse TILs with mean time to recurrence of 97.9 months (p = 0.003). Conclusions: Dense TILs were significantly associated with age, tumor size, nuclear grade, comedo histology, necrosis, and ER status and was a significant predictor of recurrence in patients with pure DCIS.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Weak lensing in DES Y3: redshift distributions, shape catalogue, and mass mapping
The size of galaxy surveys have rapidly escalated with time, growing from thousands of galaxies of the first pioneering surveys to current and future surveys (DES, KiDS, HSC, LSST, Euclid, WFIRST), which map (or plan to map) a few hundreds millions of galaxies. These ambitious programs have the potential to answer many open questions in Cosmology (or, depending on their results, to open new exciting scenarios, involving new physics beyond the standard cosmological model and the standard model of particle physics). In particular, this thesis focuses on the first three years of data from the Dark Energy Survey (DES Y3), which comprises 100 million galaxies observed in 5 different optical bands over 5000 square degrees of the southern hemisphere. DES and the data set used in this thesis are discussed in detail in Chapter 3, which together with Chapter 1 and 2 constitutes Part I of this thesis. The scientifically positive outcome of DES and other photometric galaxy surveys goes h and in h and with a supreme understanding of the data, of the observational systematics affecting the measurements, and of the limits of the theoretical modelling of the observables. One of the main challenge of galaxy photometric surveys like DES is to correctly estimate the distance to the galaxies. Photometric surveys observe the galaxies in a limited number of broad optical bands, and the estimate of their \textit{redshifts} is somewhat uncertain, which constitutes one of the main limiting factor of their cosmological analyses. Part II and its Chapter 4 are devoted to a new auxiliary technique recently developed that allows to infer (or calibrate) redshift distributions exploiting cross-correlation with small reference samples with secure redshifts. The so called ``clustering-redshift'' method is discussed in depth, as well as its role in the overall DES Y3 redshift calibration strategy. Part III and Chapter 5 are devoted to another key aspect of photometric surveys, that enables the stu dy of weak gravitational lensing: the shape catalogue. The official DES Y3 shape catalogue is presented, together with all the systematic tests performed to validate it such that it can be considered science-ready. Last, part IV focuses on how to use weak gravitational lensing and the DES Y3 shape catalogue to create weak lensing mass maps, i.e., maps of the mass distribution of the Universe. Chapter 6 discusses different map making techniques, whereas Chapter 7 presents a simulated cosmological analysis using the high order moments of the mass maps.
79 ASTRONOMY AND ASTROPHYSICS↗
Weak Gravitational Lensing around Low Surface Brightness Galaxies in the DES Year 3 Data
We present galaxy-galaxy lensing measurements using a sample of low surface brightness galaxies (LSBGs) drawn from the Dark Energy Survey Year 3 (Y3) data as lenses. LSBGs are diffuse galaxies with a surface brightness dimmer than the ambient night sky. These dark-matter-dominated objects are intriguing due to potentially unusual formation channels that lead to their diffuse stellar component. Given the faintness of LSBGs, using standard observational techniques to characterize their total masses proves challenging. Weak gravitational lensing, which is less sensitive to the stellar component of galaxies, could be a promising avenue to estimate the masses of LSBGs. Our LSBG sample consists of 23,790 galaxies separated into red and blue color types at g - i ≥ 0.60 and g - i < 0.60 , respectively. Combined with the DES Y3 shear catalog, we measure the tangential shear around these LSBGs and find signal-to-noise ratios of 6.67 for the red sample, 2.17 for the blue sample, and 5.30 for the full sample. We use the clustering redshifts method to obtain redshift distributions for the red and blue LSBG samples. Assuming all red LSBGs are satellites, we fit a simple model to the measurements and estimate the host halo mass of these LSBGs to be log(M host /M ⊙ ) = $12.98^{+0.10}_{-0.11}$. We place a 95% upper bound on the subhalo mass at log(M sub /M ⊙ ) < 11.51. By contrast, we assume the blue LSBGs are centrals, and place a 95% upper bound on the halo mass at log(M host /M ⊙ ) < 11.84. We find that the stellar-to-halo mass ratio of the LSBG samples is consistent with that of the general galaxy population. This work illustrates the viability of using weak gravitational lensing to constrain the halo masses of LSBGs.
79 ASTRONOMY AND ASTROPHYSICS↗
The DECADE cosmic shear project II: photometric redshift calibration of the source galaxy sample
We present the photometric redshift characterization and calibration for the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. The redshifts are estimated from a combination of wide-field photometry, deep-field photometry with associated redshift estimates, and a transfer function between the wide field and deep field that is estimated using a source injection catalog. We construct four tomographic bins for the galaxy catalog, and estimate the redshift distribution, $n(z)$, within each one using the Self-organizing Map Photo-Z (SOMPZ) methodology. Our estimates include the contributions from sample variance, zeropoint calibration uncertainties, and redshift biases, as quantified for the deep-field dataset. The total uncertainties on the mean redshifts are $σ_{\langle}$$_z$$_{\rangle} ≈ 0.01$. The SOMPZ estimates are then compared to those from the clustering redshift method, obtained by cross-correlating our source galaxies with galaxies in spectroscopic surveys, and are shown to be consistent with each other.
Anbajagane, D. [Univ. of Chicago, IL (United State↗
The SPT-deep Cluster Catalog: Sunyaev–Zel’dovich Selected Clusters from Combined SPT-3G and SPTpol Measurements over 100 Square Degrees
We present a catalog of 500 galaxy cluster candidates in the SPT-Deep field: a 100 deg$^{2}$ field that combines data from the SPT-3G and SPTpol surveys to reach noise levels of 3.0, 2.2, and 9.0 μK-arcmin at 95, 150, and 220 GHz, respectively. Candidates are selected via the thermal Sunyaev–Zel’dovich (SZ) effect with a minimum significance of ξ = 4.0, resulting in a catalog of purity ∼89%. Optical data from the Dark Energy Survey and infrared data from the Spitzer Space Telescope are used to confirm 442 cluster candidates. The clusters span 0.12 < z ≲ 1.8 and 1.0 × 10$^{14}$M$_{⊙}$/h$_{70}$ < M$_{500c}$ < 8.7 × 10$^{14}$M$_{⊙}$/h$_{70}$. The sample’s median redshift is 0.74, and the median mass is 1.7 × 10$^{14}$M$_{⊙}$/h$_{70}$; these are the lowest median mass and highest median redshift of any SZ-selected sample to date. We assess the effect of infrared emission from cluster member galaxies on cluster selection by performing a joint fit to the infrared dust and tSZ signals by combining measurements from SPT and overlapping submillimeter data from Herschel/SPIRE. We find that at high redshift (z > 1), the tSZ signal is reduced by $17.9_{−3.2}^{+3.8}$%$(3.8_{−0.7}^{+0.9}$%$)$ at 150 GHz (95 GHz) due to dust contamination. We repeat our cluster finding method on dust-nulled SPT maps and find the resulting catalog is consistent with the nominal SPT-Deep catalog, suggesting dust contamination does not significantly impact the SPT-Deep selection function; we attribute this lack of bias to the inclusion of the SPT 220 GHz band.
79 ASTRONOMY AND ASTROPHYSICS↗
Stochastic tensor contraction for quantum chemistry
Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such operations with greatly reduced cost, and present its application to the gold-standard quantum chemistry method, coupled cluster theory with up to perturbative triples. For total energy errors more stringent than chemical accuracy, we reduce the computational scaling to that of mean-field theory, while starting to approach the mean-field absolute cost, thereby challenging the existing cost-to-accuracy landscape. Benchmarks against state-of-the-art local correlation approximations further show that we achieve an order-of-magnitude improvement in both total computation time and error, with significantly reduced sensitivity to system dimensionality and electron delocalization. We conclude that stochastic tensor contraction is a powerful computational primitive to accelerate a wide range of quantum chemistry.
Chemical Physics (physics.chem-ph)↗
Statistical Mechanics on Lattices (smol) v0.0.1
smol is a Python implementation of the Cluster Expansion Method and extensions of this methodology; which is used to fit applied lattice models from first principle calculations for subsequent use in Monte Carlo simulations for computing thermodynamic and statistical properties of atomic configuration. smol has a several notable advantages over other similar software packages. The first being its Python implementation which makes it easy to use even for users with little software and coding skills. Despite being implemented in Python, essential Monte Carlo routines are implemented in Cython such that performance is not compromised and is competitive even to similar software implemented in C/C++. Furthermore, the package has specific functionality for handling complex ionic materials (such as cathodes and electrolytes) that is not readily available in other packages. Lastly, the software has a flexible and modular design with the intention of making it fast and efficient to develop and extend the methodology.
Barroso-Luque, Luis↗
Adaptive simulation using mode identification
Adaptive simulation using modal clustering and method of potential functions
Axelrod, A. R.↗
On the orientational transition in liquid crystals
Liquid crystals orientational ordering molecular field theory examined by cluster variation method, predicting first order transition
Etters, R. D.↗
Effect of the cluster integrals on three particles on the calculated electron density of a hydrogen plasma
The effect of the calculation of the cluster integrals on three particles is analyzed and evaluated for a hydrogen plasma where a pairwise-additive hard sphere-Coulomb potential is assumed. The Mayer cluster integral method was used to calculate the Helmholtz free energy which was then applied to the calculation of the electron number density through an iterative technique using a corrected Saha equation. It is seen that the three particle integrals provide a substantial correction to the calculations in the low energy-high density region of the hydrogen plasma.
Mcintyre, R. G.↗
Lattice model theory of the equation of state covering the gas, liquid, and solid phases
The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.
Bonavito, N. L.↗
New output improvements for CLASSY
Additional output data and formats for the CLASSY clustering algorithm were developed. Four such aids to the CLASSY user are described. These are: (1) statistical measures; (2) special map types; (3) formats for standard output; and (4) special cluster display method.
Rassbach, M. E.↗
A complete X-ray sample of the high latitude sky from HEAO-1 A-2: log N lo S and luminosity functions
An experiment was performed in which a complete X-ray survey of the 8.2 steradians of the sky at galactic latitudes where the absolute value of b is 20 deg down to a limiting sensitivity of 3.1 x ten to the minus 11th power ergs/sq cm sec in the 2-10 keV band. Of the 85 detected sources 17 were identified with galactic objects, 61 were identified with extragalactic objects, and 7 remain unidentified. The log N - log S relation for the non-galactic objects is well fit by the Euclidean relationship. The X-ray spectra of these objects were used to construct log N - log S in physical units. The complete sample of identified sources was used to construct X-ray luminosity functions, using the absolute maximum likelihood method, for clusters galaxies and active galactic nuclei.
Piccinotti, G.↗
Was the Big Bang hot?
Techniques for verifying the spectrum defined by Woody and Richards (WR, 1981), which serves as a base for dust-distorted models of the 3 K background, are discussed. WR detected a sharp deviation from the Planck curve in the 3 K background. The absolute intensity of the background may be determined by the frequency dependence of the dipole anisotropy of the background or the frequency dependence effect in galactic clusters. Both methods involve the Doppler shift; analytical formulae are defined for characterization of the dipole anisotropy. The measurement of the 30-300 GHz spectra of cold galactic dust may reveal the presence of significant amounts of needle-shaped grains, which would in turn support a theory of a cold Big Bang.
Wright, E. L.↗
Modeling of gamma/gamma-prime phase equilibrium in the nickel-aluminum system
A theoretical model is proposed for the determination of phase equilibrium in alloys, taking into consideration dissimilar lattice parameters. Volume-dependent pair interactions are introduced by means of phenomenological Lennard-Jones potentials and the configurational entropy of the system is treated in the tetrahedron approximation of the cluster variation method. The model is applied to the superalloy-relevant, nickel-rich, gamma/gamma-prime phase region of the Ni-Al phase diagram. The model predicts reasonable values for the lattice parameters and the enthalpy of formation as a function of composition, and the calculated phase diagram closely approximates the experimental diagram.
Sanchez, J. M.↗
Full CI benchmark calculations for several states of the same symmetry
Full CI (FCI) wave functions are used to compute energies for several electronic states of the same symmetry for SiH2, CH2, and CH2(+). It is found that CASSCF/multireference CI wave functions yield results very similar to FCI, irrespective of whether the CASSCF MOs are optimized independently for each state or using an average of the CASSCF energies for all desired states. The ionization potentials and excitation energies obtained from the FCI calculations should help calibrate methods (such as Green's function approaches, equations of motion and propagator methods, and cluster expansions) in which energy differences are computed directly.
Bauschlicher, Charles W., Jr.↗
The vibrational frequencies of ozone
The singles and doubles coupled-cluster (CCSD) method is used, together with the recently proposed CCSD(T) and CCSDT-1 methods, to determine the equilibrium structure and harmonic frequencies of ozone at various levels, on the basis of large one-particle basis sets. It is demonstrated that f-type functions are required in order to obtain quantitative accuracy for the equilibrium structure and harmonic frequencies. The CCSD(T) level of theory, in conjunction with a (4s 3p 2d 1f) atomic natural orbital set, yields an equilibrium geometry and harmonic frequencies that are in excellent agreement with experimental results; an effort has accordingly been made to determine the cubic and quartic force constants, and evaluate the anharmonic corrections to the fundamental vibrational frequencies.
Lee, Timothy J.↗