CL2. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementation, Rapid Development, and Education

A cornerstone of the development of novel quantum chemistry methods is the translation of paper-and-pencil theory into an efficient computer program. To do this, low-level programming languages are typically employed; however, such implementations tend to be convoluted, as raw speed is the focus rather than either readability or reproducibil-ity. Any attempt at re-implementation must then proceed with the originally published equations as the only reference, whereby critical programming details must be re-discovered through a similarly heroic effort to the original implementation. To address these issues, the Psi4NumPy project [1] leverages the Psi4 quantum chemistry package and the Nu-merical Python (NumPy)library to create an interactive quantum chemistry programming environment for reference implementations, rapid development, and education. This envi-ronment allows for quantum chemistry-specific quantities computed with Psi4 and strided tensor manipulations performed with NumPy to be called directly from within the high-level Python programming language. Therefore, implementations of novel methods may be devel-oped quickly and programmed concisely, while maintaining a relatively low execution time. Provided as a series of short Python scripts, reference implementations for a variety of pop-ular quantum chemistry methods (including Hartree–Fock, Møller–Plesset, coupled cluster, electron propagator, and symmetry-adapted perturbation theories) address the community need for clear, readable programs which disseminate the details of such methods’ implemen-tation. Additionally, interactive tutorials discussing both the theory and implementation of these methods and others offer a unique educational framework for novice and experienced quantum chemists alike. Daniel G. A. Smith, Georgia Institute of Technology Dominic A. Sirianni, Georgia Institute of Technology Lori A. Burns, Georgia Institute of Technology Konrad Patkowski, Auburn University C. David Sherrill, Georgia Institute of Technolog

Poly-Dispersed Eulerian-Lagrangian Particle Tracking for In-Flight Icing Applications

The objective of this work is to present a three-dimensional Euler-Euler finite volume poly-dispersed (multi-bin) droplet tracker for in-flight icing purposes, with an additional Lagrangian re-injection step. This step has been added to increase the accuracy of the collection efficiency prediction in multi-element 2D and 3D cases where splashed and rebounding droplets re-impinge on aft surfaces, particularly in SLD conditions. Results show local increases in accuracy of up to 4% in a 3D single element case and up to 100% on flaps in 2D multi-element airfoil cases. The Lagrangian re-impingement correction improves significantly when using multi-bin, while also being more efficient than the standard approaches. Lastly, a simple bin to bin initialization strategy allows for up to 65% less computational time in the Eulerian droplet tracking step when running multi-bin simulations

Principal Component Analysis of the Time- and Position-Dependent Point Spread Function of the Advanced Camera for Surveys

We describe the time- and position-dependent point spread function (PSF) variation of the Wide Field Channel (WFC) of the Advanced Camera for Surveys (ACS) with the principal component analysis (PCA) technique. The time-dependent change is caused by the temporal variation of the $HST$ focus whereas the position-dependent PSF variation in ACS/WFC at a given focus is mainly the result of changes in aberrations and charge diffusion across the detector, which appear as position-dependent changes in elongation of the astigmatic core and blurring of the PSF, respectively. Using >400 archival images of star cluster fields, we construct a ACS PSF library covering diverse environments of the $HST$ observations (e.g., focus values). We find that interpolation of a small number ($\sim20$) of principal components or ``eigen-PSFs'' per exposure can robustly reproduce the observed variation of the ellipticity and size of the PSF. Our primary interest in this investigation is the application of this PSF library to precision weak-lensing analyses, where accurate knowledge of the instrument's PSF is crucial. However, the high-fidelity of the model judged from the nice agreement with observed PSFs suggests that the model is potentially also useful in other applications such as crowded field stellar photometry, galaxy profile fitting, AGN studies, etc., which similarly demand a fair knowledge of the PSFs at objects' locations. Our PSF models, applicable to any WFC image rectified with the Lanczos3 kernel, are publicly available.Comment: Accepted to PASP. To appear in December issue. Figures are degraded to meet the size limit. High-resolution version can be downloaded at http://acs.pha.jhu.edu/~mkjee/acs_psf/acspsf.pd

Star formation history in the SMC: the case of NGC602

Deep HST/ACS photometry of the young cluster NGC 602, located in the remote low density "wing" of the Small Magellanic Cloud, reveals numerous pre-main sequence stars as well as young stars on the main sequence. The resolved stellar content thus provides a basis for studying the star formation history into recent times and constraining several stellar population properties, such as the present day mass function, the initial mass function and the binary fraction. To better characterize the pre-main sequence population, we present a new set of model stellar evolutionary tracks for this evolutionary phase with metallicity appropriate for the Small Magellanic Cloud (Z = 0.004). We use a stellar population synthesis code, which takes into account a full range of stellar evolution phases to derive our best estimate for the star formation history in the region by comparing observed and synthetic color-magnitude diagrams. The derived present day mass function for NGC 602 is consistent with that resulting from the synthetic diagrams. The star formation rate in the region has increased with time on a scale of tens of Myr, reaching $0.3-0.7 \times 10^{-3} M_\odot yr^{-1}$ in the last 2.5 Myr, comparable to what is found in Galactic OB associations. Star formation is most complete in the main cluster but continues at moderate levels in the gas-rich periphery of the nebula.Comment: 24 pages. Accepted for publication in A

Star formation in the small magellanic cloud: The youngest star clusters

AbstractWe recently launched a comprehensive ground based (ESO/VLT/NTT) and space (HST & SST) study of the present and past star formation in the Small Magellanic Cloud (SMC), in clusters and in the field, with the goal of understanding how star and cluster formation occur and propagate in an environment of low metallicity, with a gas and dust content that is significantly lower than in the Milky Way. In this paper, we present some preliminary results of the "young cluster" program, where we acquired deep F555W (~V), and F814W (~I) HST/ACS images of the four young and massive SMC star clusters: NGC 346, NGC 602, NGC 299, and NGC 376

I Zw 18 revisited with HST/ACS and Cepheids: New Distance and Age

We present new V and I-band HST/ACS photometry of I Zw 18, the most metal-poor blue compact dwarf (BCD) galaxy in the nearby universe. It has been argued in the past that I Zw 18 is a very young system that started forming stars only 1 Gyr) red giant branch (RGB) stars may also exist. Our new data, once combined with archival HST/ACS data, provide a deep and uncontaminated optical color-magnitude diagram (CMD) that now strongly indicates an RGB. The RGB tip (TRGB) magnitude yields a distance modulus (m-M)_0 = 31.30 +/- 0.17, i.e., D = 18.2 +/- 1.5 Mpc. The time-series nature of our observations allows us to also detect and characterize for the first time three classical Cepheids in I~Zw~18. The time-averaged Cepheid and magnitudes are compared to the VI reddening-free Wesenheit relation predicted from new non-linear pulsation models specifically calculated at the metallicity of I Zw 18. For the one bona-fide classical Cepheid with a period of 8.63 days this implies a distance modulus (m-M)_0 = 31.42 +/- 0.26. The other two Cepheids have unusually long periods (125.0 and 129.8 d) but are consistent with this distance. The coherent picture that emerges is that I Zw 18 is older and farther away than previously believed. This rules out the possibility that I Zw 18 is a truly primordial galaxy formed recently (z < 0.1) in the local universe.Comment: 12 pages, 3 figures, submitted to ApJ