Current theory research projects at the University of Illinois SCS include electronic structure calculations, theoretical reaction dynamics and photochemistry, intramolecular energy transfer and coherent control, semiclassical and quantum dynamics of condensed phase processes,statistical mechanics of polymers and complex fluids, molecular dynamics simulation of biologicalprocesses, protein folding, and bioinformatics. The computational work thus spans a broad range of problems at the interface of chemistry, physics and biology, tying chemical research together with problems in physics and biology.
HPC clusters will facilitate specific state-of-the-art research projects within the range described above, which include: refinement and application of high level ab initio electronic structure techniques to compute binding, dissociation energies and potential energy surfaces; further development of semiclassical methods for simulation of dynamical processes in condensed phase systems, and application on proton translocation in biological channels and on quantum fluids at low temperatures; extension of the ab initio multiple spawning method with improved potential surface parameterization and interpolation procedures, and application to photochemistry and proton transfer reactions; evaluation of coherent control functionals based on a fully quantum mechanical Hamiltonian for the molecule and field; analysis of large numbers of high-energy polyatomic molecule rovibrational states for comparison with newly available experimental data; ab initio protein structure prediction using an associative memory Hamiltonian; and modeling assemblies of large protein supramolecular complexes by combining bioinformatics and explicit molecular dynamics techniques.
The goal of the Center is to catalyze cooperative activities among the theory groups and between the theory and experimental groups by offering a shared computing environment, software, and technical support.
The Center for Advanced Theory and Molecular Simulation makes extensive use of the HPCC.
High Performance Computing Center — History
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1 SGI Origin 2000 128 MIPS R12000 Processors with 69GB shared memory and NUMA Link |
| 2 SGI Origin 2000 128 MIPS R12000 Processors with 32GB shared memory and NUMA Link | |
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1 SGI Origin 200 with 4 MIPS R12000 Processors and NUMA Link |
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1 SGI Origin 300 with 4 MIPS R14000 Processors and NUMA Link |
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1 SGI Altix 350 with 8 1.4GHz Itanium Processors and NUMA Link |
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66 Sun X2100 Dual core Opteron with 2 GB memory/node with GB copper and 3 TB disk storage (Partially funded by NSF Award 05-41659) |
| 96 Sun X2100 Dual core Opteron with 2-4 GB memory/node with GB copper and 3 TB disk storage | |
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3 IWILL 8502 with 8 Dual Core Opteron and 128 GB memory/node (Partially funded by NSF Award 05-41659) |
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19 Dual Processor Intel Xeon 2.2 GHz (Grant from Intel Corporation) |
| 12 Dual Processor Intel Xeon 2.2 GHz (Grant from Intel Corporation) | |
| 9 HP DL 140 Dual Processor Opterons with 2GB/node and GB copper |
