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Acquistion of Computer Cluster for First-Principles Predictions of Structure and Properties of Cocrystals

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Technical Report,18 Apr 2016,17 Apr 2018

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University of Delaware Newark United States

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The goal of this project was an acquisition of a computer cluster to enable computations needed for the ARO MURI project Theory and Experiment of Cocrystals Principles, Synthesis, and Properties that investigates cocrystals of energetic, ferroelectric, and nonlinear optical materials. The main role of the University of Delaware UD group in this project is to perform first-principles computational predictions of structure and properties of such materials prior to their cocrystallization and analyze trends in crystallized materials at atomistic level. While significant computational resources are available at the DoD High- Performance Computing HPC centers, the current security regulations make it practically impossible to get access to these centers for foreign citizens except for one machine, the heavily used open system copper. Therefore, the UD group needed a reasonably powerful local computer cluster.

Subject Categories:

  • Computer Hardware

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