Tensor Train Methods for Simulations of Photoinduced Reaction Dynamics

耶鲁大学的Victor Batista获得了化学系化学理论、模型和计算项目的奖励，他开发了严格的理论和计算方法来描述光驱动的反应速率。这种速率（动力学）是在分子吸收来自激光、太阳或其他光源的光并达到高能量状态（它变得“激发态”）后研究的。巴蒂斯塔教授的方法基于量子力学——对亚原子粒子运动和相互作用的数学描述，考虑了能量包和物质的波粒二象性。许多重要的化学和生物过程都严重依赖于量子力学效应。巴蒂斯塔小组研究的系统和过程与光学数据存储和分子电子逻辑门的新技术有关。该研究项目与Wikichem的持续发展相结合，Wikichem是由巴蒂斯塔教授和他的同事建立的，旨在促进万维网上新的教学方法、研究成果和软件开发的传播。巴蒂斯塔教授还与耶鲁大学的科学、技术和研究学者（STARS）项目合作，促进未被充分代表的少数民族学生参与科学。这项研究涉及到非绝热量子动力学模拟的真正变革方法的开发和实施，包括基于张量序列分层塔克分解的方法，以及通过高分辨率气相和溶液光谱探索的光诱导反应的应用。这些项目包括Batista小组（耶鲁大学）和Nibbering（德国柏林Max-Born研究所）之间的跨学科合作，在实验和理论方面共同努力，在详细的分子水平上表征超快光导机制的本质。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Victor Batista of Yale University is supported by an award from the Chemical Theory, Models and Computational Program in the Division of Chemistry to develop rigorous theoretical and computational methods to describe light-driven reaction rates. Such rates (dynamics) are studied after a molecule absorbs light from a laser, the sun, or another light source and reaches a high-energy state (it becomes "excited"). Professor Batista's methods are based on quantum mechanics - mathematical descriptions of the motion and interactions of subatomic particles, that consider packets of energy and the wave-particle duality of matter. A wide range of important chemical and biological processes are critically dependent on quantum mechanical effects. The systems and processes that the Batista group studies are relevant to new technologies for optical data storage and molecular electronic logic gates. The research program is integrated with the continued development of Wikichem, established by the Professor Batista and his co-workers to facilitate the dissemination of new teaching approaches, research findings, and software developments on the World Wide Web. Professor Batista also works with the Yale University's Science, Technology and Research Scholars (STARS) program to foster the participation of underrepresented minority students in the sciences.This research involves the development and implementation of truly transformative methods for simulations of nonadiabatic quantum dynamics, including methods based on tensor-train hierarchical Tucker decomposition and applications to photoinduced reactions explored by high-resolution gas-phase and solution spectroscopy. The projects include interdisciplinary collaborations between the Batista group (Yale University) and Nibbering (Max-Born Institute, Berlin, Germany) in a joint experimental and theoretical effort to characterize the nature of ultrafast photo-transduction mechanisms at the detailed molecular level.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.