Purchase of a Computer Cluster for Theoretical, Computational, and Cyber-enabled Chemistry

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With support from the Chemistry Research Instrumentation and Facilities: Departmental Multiuser Instrument Acquisition (CRIF-MU) Program, the Department of Chemistry at Texas A&M University will acquire 64-chip (dual-core) computer cluster (Linux/Beowulf). For the six major users, this system will be essential instrumentation for their theoretical, and computational programs. Thirty-one other tenured/tenure-track Chemistry faculty members will also make use of this cluster in support of their experimental programs. Projects range from primarily theoretical methods development through large computational projects to high level computations in support of experimental programs. Gao, a new assistant professor, will be carrying out very large molecular dynamic simulations in order to understand the chemomechanical coupling in molecular motors. Hall will use large DFT and ab initio calculations to study the reaction mechanisms of important transitions-metal systems, especially activation of small molecules by metal complexes and metalloenzymes. Lucchese will perform high accuracy ab initio determinations of the potential energy surfaces then morph those to molecular mechanical potentials for simulations on large molecular clusters. The Singleton would carry out density functional theory dynamics calculations on systems with up to 20 heavy atoms, with unlimited simultaneous replication of the dynamics runs. Yeager will be involved in major code developments to improve the accuracy of computing electron impact cross-sections, widths, and resonances.A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. The broader impact of the project arises from its educational value to the postdoctoral associates, graduate students and undergraduates who will make use of the cluster in both research and coursework, from the code developed that will be made available to the scientific community, and from the cyberinfrastructure which involves remote access by a wide community of users including faculty and undergraduate students at four-year colleges.