Enabling Next-Generation Quantum Chemistry Through Shared Software Development Workshops

该奖项将使美国和英国研究人员之间的计算化学软件开发国际合作成为可能。这一国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于化学科学重大挑战的软件开发联合研讨会。该奖项将资助规划和社区建设研讨会，并交流访问，以促进项目。这些研讨会将为开发新的社区软件奠定基础，这些软件将影响所有量子化学项目。由此产生的改进将随后有利于计算化学和物理软件阵列（例如，固态物理和分子动力学代码），这些代码依赖于量子化学模型，并将最终提供一条解决重大挑战性问题的途径，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敏生物过程。

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.