EU Regional School - Hammond Seminar - Part 1
Dr. Hammond - New Frontiers in Quantum Chemistry Using Supercomputers
Argonne National Laboratory
Argonne Leadership Computing Facility
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. Of special interest is the ion-channel probe di-8-ANEPPS (see image), which cannot be treated with any known density-functional, but which is readily treated with equation-of-motion coupled-cluster theory.