Ab Initio Multiple Spawning Dynamics

伊利诺伊大学厄巴纳-香槟分校的托德·马特内斯在理论和计算化学计划的支持下，开展了进一步发展从头计算多重产卵动力学(AIMS)方法的研究，该方法是马丁内斯在之前的NSF支持下开发的。本文的工作主要集中在：(1)改进AIMS方法中涉及的电子结构和动力学方法；(2)将AIMS方法推广到大分子和凝聚态，而不是求助于半经验技术；(3)将AIMS方法应用于凝聚态中的光异构化和激发态质子转移。这项工作通过提高激发态动力学的分子模拟能力产生了更广泛的影响，并有望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，国际和平研究所还广泛参与了许多科学教育和外展活动，这些活动都得到了这项研究的加强。在这些努力中，值得注意的是他招收波多黎各学生到伊利诺伊州攻读研究生的活动。

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.