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

Abstract

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.

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Document Details

Document Type
Technical Report
Publication Date
Jul 17, 2018
Accession Number
AD1082345

Entities

People

  • Krzysztof Szalewicz

Organizations

  • University of Delaware

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Acquisition
  • Communication Networks
  • Communities
  • Computers
  • Delaware
  • High Performance Computing
  • Information Operations
  • Information Systems
  • Materials
  • Military Research
  • Networks
  • Optical Materials
  • Power Supplies
  • Security
  • Standards
  • Technology Transfer
  • Universities

Readers

  • Defense Acquisition Program Management
  • Distributed Systems and Data Platform Development
  • Quantum Chemistry