Enabling Next-Generation Quantum Chemistry Through Shared Software Development Workshops

通过共享软件开发研讨会实现下一代量子化学

• 批准号: 1154719
• 负责人: Thomas Crawford
• 金额: $ 3.2万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2015-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1154719&HistoricalAwards=false
• 关键词: Enabling; Next; Generation; Quantum; Chemistry

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.

该奖项将促进美国和英国研究人员之间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 月在英国牛津举办的 NSF/EPSRC 联合举办的化学科学重大挑战软件开发研讨会。该奖项将资助规划和社区建设研讨会，并进行互访以促进项目。这些研讨会将为开发新的社区软件奠定基础，该软件将影响所有量子化学项目。由此产生的改进将有利于一系列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），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、溶剂化系统的光谱或光活性生物过程。