Ab Initio Multiple Spawning Dynamics

伊利诺伊大学厄巴纳-香槟分校的托德·马丁内斯（Todd Martinez）得到了理论与计算化学项目的支持，为进一步发展从头算多重产卵动力学（AIMS）方法进行研究，马丁内斯是在美国国家科学基金会的支持下开发的。提出的工作重点是：(1)改进AIMS中涉及的电子结构和动力学方法；(2)将AIMS方法扩展到更大分子和凝聚相，而不采用半经验技术；(3)将AIMS方法应用于凝聚态的光异构化和激发态质子转移。通过提高分子模拟激发态动力学的能力，这项工作正在产生更广泛的影响，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，PI广泛参与了许多科学教育和推广活动，这些活动都是由这项研究加强的。这些努力中值得注意的是他从波多黎各招收学生到伊利诺伊大学读研究生的活动。

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.