10.6084/m9.figshare.6102677.v1 Mark Gordon Mark Gordon Theresa Windus Theresa Windus Thomas Crawford Thomas Crawford David Sherrill David Sherrill Lyudmila Slipchenko Lyudmila Slipchenko Todd Martinez Todd Martinez SSI: Removing Bottlenecks in High-Performance Computational Science figshare 2018 NSF-SI2-2018-Talk Quantum Chemistry High-Performance Computing Computational Chemistry Molecular Physics Quantum Chemistry 2018-04-05 17:57:24 Journal contribution https://figshare.com/articles/journal_contribution/SSI_Removing_Bottlenecks_in_High-Performance_Computational_Science/6102677 <div>This project presents an integrated computational science approach to very high quality electronic structure and dynamics calculations that will (a) be broadly accessible to both the development and applications communities, (b) have the capability to address problems of great interest, such as the properties of liquids and solvent effects, and photochemical/photobiological dynamics with high accuracy, (c) provide interoperability and sustainability into the foreseeable future, and (d) solve bottlenecks including power consumption using accelerators.</div><div><br></div><div></div><div><div></div></div>