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New frontiers in quantum chemistry using supercomputers

Thursday, February 24, 1:30PM
ACES 6.304

Jeff Hammond

Recent advancements in high-performance computing present both challenges and new opportunities for quantum chemists. Accurate methods like coupled-cluster theory can now be applied to systems with dozens of atoms, opening up new application areas related to biology and material science. I will present recent results obtained using the massively parallel quantum chemistry package NWChem, highlighting the importance of accurate many-body simulations of electric-field response properties and electronic excited-states for a diverse set of chemical systems. The rigorous development of force-fields, including both inter- and intramolecular terms, will also be discussed. Finally, I will discuss recent developments in computer architecture - million-way parallelism and heterogeneous nodes - affect algorithms and software development in correlated electronic structure calculations.

Host: R. Moser