Enabling Next-Generation Quantum Chemistry Through Shared Software Development Workshops

该奖项将促成美国和英国研究人员在计算化学软件开发方面的国际合作。这项国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于化学科学中重大挑战的软件开发的联合研讨会。该奖项将资助规划和社区建设研讨会，以及促进项目的互访。研讨会将为影响所有量子化学项目的新社区软件的开发奠定基础。由此产生的改进将随后使依赖于量子化学模型的计算化学和物理软件（例如，固态物理和分子动力学代码）受益，并最终提供解决重大挑战问题的途径，例如金属系统的大规模从头计算模拟，溶剂化系统的光谱学或光活性生物过程。

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.