MRI: Acquisition of a High-Performance Computer for Hybrid Materials Initiative

Rutgers University New Brunswick, New Brunswick NJ

Investigators

Abstract

With this award from the instrumentation for Materials Research program, Rutgers University at Camden will acquire a fast, parallel computer SPCES/667312-MYR with 3 nodes, each with four processors and 4GB shared-memory, for hybrid materials research. Chalcogenide hybrid materials, synthesized recently by experimentalists at Rutgers Camden, were found to be unexpectedly stable and have a novel structure that cannot be understood within the thermodynamic theory. These materials exhibit surprisingly large blue shifts in absorption edges compared to their parent bulk semiconductors. The proposed computer will be used to calculate the structural, electronic, and optical properties of these complex materials using density-functional theory. The new computer will also immediately enable the following exciting projects: (i) quantum dots, (ii) conducting polymers, (iii) ferroelectric materials, (iv) local correlation. The acquisition will greatly strengthen the research capability of Camden campus in materials science, and will also be employed in the undergraduate curriculum to perform large-scale electronic-structure calculations. With this award from the Major Research Instrumentation program Rutgers University at Camden will be able to acquire a fast, parallel, shared-memory computer for hybrid materials research, a major research initiative at Rutgers Camden. Semiconductor hybrid materials, formed by coherently bonding inorganic semiconductors to organic species, are a new type of material that combines all the advantages of semiconductors and polymers, both of great interest to industry. The new computer will be used to simulate the electronic, optical, and structural properties of II-VI hybrid materials. The computer will also be heavily used in the following exciting new research projects: (i) nanomaterials, (ii) conducting polymers, (iii) ferroelectric materials, (iv) novel computational techniques. The acquisition will greatly strengthen the research capability of the Camden campus in materials science, and it will significantly enhance inter-departmental collaborations between Chemistry and Physics. The computer will also be used by undergraduates participating in these projects, and will be employed in the undergraduate curriculum to perform electronic-structure calculations.