Ab Initio Multiple Spawning Dynamics

从头算多次产卵动力学

• 批准号: 0939169
• 负责人: Todd Martinez
• 金额: $ 38.38万
• 依托单位: Stanford University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-01-01 至 2010-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0939169&HistoricalAwards=false
• 关键词: Ab; Initio; Multiple; Spawning; Dynamics

Todd Martnez of the University of Illinois at Urbana-Champaign is supported by the Theoretical and Computational Chemistry program to carry out research for further development of the ab initio multiple spawning dynamics (AIMS) method which Martinez developed with prior NSF support. The work proposed is focused on (1) improving the electronic structure and dynamics methods involved in AIMS; (2) extending the AIMS method to larger molecules and condensed phases without resorting to semiempirical techniques; and (3), applying the AIMS method to photoisomerization and excited state proton transfer in condensed phases. The work is having a broader impact through the advancement of capabilities for molecular simulation of excited state dynamics and is expected to be of utility in the design of photochromic switches and light-driven molecular machines. In addition, the PI is extensively involved in numerous science education and outreach activities that are enhanced by this research. Notable among these efforts are his activities in recruiting students from Puerto Rico for graduate study at Illinois.

伊利诺伊大学厄巴纳-香槟分校的托德·马丁内斯 (Todd Martnez) 在理论和计算化学项目的支持下开展研究，以进一步开发从头算多次产卵动力学 (AIMS) 方法，该方法是马丁内斯在之前 NSF 支持下开发的。提出的工作重点是（1）改进AIMS涉及的电子结构和动力学方法； (2) 将 AIMS 方法扩展到更大的分子和凝聚相，而无需借助半经验技术； (3)、将AIMS方法应用于凝聚相中的光异构化和激发态质子转移。这项工作通过激发态动力学分子模拟能力的进步产生了更广泛的影响，预计将在光致变色开关和光驱动分子机器的设计中发挥作用。 此外，PI 还广泛参与了此项研究增强的众多科学教育和推广活动。 其中值得注意的是他招募波多黎各学生到伊利诺伊州研究生学习的活动。