64 research outputs found

    Open-Source Workflows for Reproducible Molecular Simulation

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    We apply molecular simulation to predict the equilibrium structure of organic molecular aggregates and how these structures determine material properties, with a focus on software engineering practices for ensuring correctness. Because simulations are implemented in software, there is potential for authentic scientific reproducibility in such work: An entire experimental apparatus (codebase) can be given to another investigator who should be able to use the same processes to find the same answers. Yet in practice, there are many barriers which stand in the way of reproducible molecular simulations that we address through automation, generalization, and software packaging. Collaboration on and application of the Molecular Simulation and Design Framework (MoSDeF) features prominently. We present structural investigations of organic molecule aggregates and the development of infrastructure and workflows that help manage, initialize, and analyze molecular simulation results through the following scientific applications (1) A screening study wherein we validate self-assembled poly-3-hexylthiophene (P3HT) morphologies show the same state dependency as in prior work, and (2) A multi-university collaborative reproducibility study where we examine modeling choices that give rise to differences between simulation engines. In aggregate, we reinforce the need for pipelines and practices emphasizing transferability, reproducibility, useability, and extensibility in molecular simulation

    Quantum Simulation for High Energy Physics

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    It is for the first time that Quantum Simulation for High Energy Physics (HEP) is studied in the U.S. decadal particle-physics community planning, and in fact until recently, this was not considered a mainstream topic in the community. This fact speaks of a remarkable rate of growth of this subfield over the past few years, stimulated by the impressive advancements in Quantum Information Sciences (QIS) and associated technologies over the past decade, and the significant investment in this area by the government and private sectors in the U.S. and other countries. High-energy physicists have quickly identified problems of importance to our understanding of nature at the most fundamental level, from tiniest distances to cosmological extents, that are intractable with classical computers but may benefit from quantum advantage. They have initiated, and continue to carry out, a vigorous program in theory, algorithm, and hardware co-design for simulations of relevance to the HEP mission. This community whitepaper is an attempt to bring this exciting and yet challenging area of research to the spotlight, and to elaborate on what the promises, requirements, challenges, and potential solutions are over the next decade and beyond.Comment: This is a whitepaper prepared for the topical groups CompF6 (Quantum computing), TF05 (Lattice Gauge Theory), and TF10 (Quantum Information Science) within the Computational Frontier and Theory Frontier of the U.S. Community Study on the Future of Particle Physics (Snowmass 2021). 103 pages and 1 figur

    Assessment of Molecular Modeling & Simulation

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    Structured editing of literate programs

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    SciTech News Volume 69, No. 4

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    Table of Contents: Columns and Reports From the Editor 5 SciTech News Call for Articles 5 Division News Science-Technology Division 6 Preliminary Results from SciTech Survey 15 Chemistry Division 18 Membership Survey Report 19 Appendix: Summary of DCHE 2015 Membership Survey Result 20 Engineering Division 42 Engineering Division Executive Board Election Results 44 Aerospace Section of the Engineering Division 45 Call for Nominations & Applications Engineering Division: First call - 2016 award nominations & applications 43 Reviews Sci-Tech Book News Reviews 46 Advertisements Annual Reviews 3 CRC Press

    Undergraduate and Graduate Course Descriptions, 2013 Summer

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    Wright State University undergraduate and graduate course descriptions from Summer 2013

    Undergraduate and Graduate Course Descriptions, 2016 Fall

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    Wright State University undergraduate and graduate course descriptions from Fall 2016

    Undergraduate and Graduate Course Descriptions, 2013 Summer

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    Wright State University undergraduate and graduate course descriptions from Summer 2013
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