MRI: Acquisition of a Network Cluster of Advanced Workstations for First Principles Electronic Structure Calculations of Complex Materials

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With this award from the Major Research Instrumentation program, Rugters University will acquire instrumentation for the setup of a network of clusters of advanced workstations. This system will be used for first-principles investigations of physical properties of complex materials of technological and scientific importance. The ultimate goal is to be able to predict the physical properties of solids with the same accuracy and reliability that one can achieve for small molecules using quantum-chemistry methods. These computations will implement novel, state-of-the-art algorithms for electronic-structure calculations in a massively parallel setting. The techniques span three general areas: (i) Kohn-Sham density-functional theory in a plane-wave pseudopotential formulation, for static calculations of systems for which electronic correlations are weak or of intermediate strength; (ii) Standard extensions of density functional theory and dynamical mean-field theory for strongly-correlated electron systems; and (iii) effective-Hamiltonian statistical methods for bridging from these microscopic methods to finite-temperature simulations.The materials systems to be investigated span a wide range, including high-K dielectrics (mostly Zr, Hf, Ta, Nb, Si, and Y oxides and oxynitrides), systems exhibiting complex martensitic transitions, ferroelectrics, oxides and selenides, Yb- and Ce-based heavy-fermion compounds, actinides, high temperature superconductors, and oxygen and hydrogen absorbed on W and other transition-metal surfaces. The research will involve the training of students and postdoctoral researches in computational materials science.With this award from the Major Research Instrumentation program, Rutgers University will acquire instrumentation to build an appropriate system on the basis of low cost high performance Linux PC's. These will be used in research on complex materials and carry calculations requiring high-speed parallel computer platforms. Complex materials, with tunable properties that can be controlled and optimized for a given application, will continue to play a role of ever-increasing importance in the new century. As our understanding of the laws that govern complex materials improves, and as computer technology and computational methods advance together, our ability to design and modify such materials will have an ever-expanding impact on science and technology. Computational condensed-matter science plays a very important role in this quest by providing new approaches to the modeling of material properties and by shedding light on the unusual properties of materials via simulations at the atomistic scale. In addition to this scientific objectives, the project will have a significant impact on the education and training of graduate and undergraduate students and postdoctoral researchers in computational materials science at Rutgers University.