This award will enable an international collaboration for software development in computational chemistry between researchers in the United States and the United Kingdom. This international collaboration arose from a joint NSF/EPSRC workshop on Software Development for Grand Challenges in the Chemical Sciences held in Oxford, United Kingdom in June 2011. This award will fund planning and community building workshops, and exchange visits to catalyze projects.
The workshops will lay the foundation for the development of new community software that will impact all quantum chemistry programs. The resulting improvements will subsequently benefit the array of computational chemistry and physics software (e.g., solid-state physics and molecular dynamics codes) that depend on quantum chemistry models, and will ultimately provide a path to solving grand challenge problems such as large-scale ab initio simulations of metallic systems, the spectroscopy of solvated systems, or photoactive biological processes.
