International Collaboration in Chemistry: New First Principles Methods for Nonadiabatic Dynamics

化学国际合作：非绝热动力学的新第一原理方法

• 批准号: 1124515
• 负责人: Todd Martinez
• 金额: $ 41.99万
• 依托单位: Stanford 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: 2011-10-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1124515&HistoricalAwards=false
• 关键词: International; Collaboration; Chemistry; New; First

Todd Martinez of Stanford University is supported by the Chemical Theory, Models and Computational Methods in the Chemistry Division to engage in collaborative research with Dmitry Shalashilin of the University of Leeds in the UK. This is an International Collaborations in Chemistry (ICC) proposal. Dr. Shalashilin's research is supported by the EPSRC. The PIs and their research groups are developing and applying new trajectory based methods for describing quantum mechanical dynamics. These methods are compatible with ab initio molecular dynamics methods, i.e. the potential energy surfaces and nonadiabatic couplings can be computed on the fly with quantum chemical techniques. Two such methods (multi-configurational Ehrenfest and multiple spawning) are being explored in order to determine the advantages of each so that they may be combined in a way which leverages their respective advantages. The new methodology that emerges from this work will be implemented in the AIMS-MolPro code and made available to a wide range of researchers. The PIs will investigate the use of graphical processing units (GPUs) to accelerate the dynamics calculations. The project provides a foundation for a new generation of accurate first principles dynamics methods that can incorporate quantum mechanical effects such as nonadiabatic surface crossing between multiple electronic states and tunneling of light nuclei such as protons. Such methods have a broad impact on chemistry, especially photochemistry. These methods will also be useful for interpreting ultrafast time-resolved pump-probe spectra. The project involves interchange (for short stays up to a month) of students between Leeds and Stanford, thus providing the involved graduate students with an expanded vista concerning the academic environment in each countryThe Office of International Science and Engineering provides co-funding for this award.

斯坦福大学的Todd Martinez在化学系化学理论、模型和计算方法的支持下，与英国利兹大学的Dmitry Shalashilin进行合作研究。 这是国际化学合作组织 (ICC) 的提案。 Shalashilin 博士的研究得到了 EPSRC 的支持。 PI 及其研究小组正在开发和应用基于轨迹的新方法来描述量子力学动力学。这些方法与从头算分子动力学方法兼容，即可以使用量子化学技术即时计算势能表面和非绝热耦合。 正在探索两种这样的方法（多配置 Ehrenfest 和多重生成），以确定每种方法的优点，以便可以以利用各自优点的方式将它们组合起来。这项工作中产生的新方法将在 AIMS-MolPro 代码中实施，并可供广大研究人员使用。 PI 将研究使用图形处理单元 (GPU) 来加速动态计算。 该项目为新一代精确的第一原理动力学方法奠定了基础，该方法可以结合量子力学效应，例如多个电子态之间的非绝热表面交叉和质子等轻核的隧道效应。这些方法对化学，特别是光化学具有广泛的影响。这些方法也可用于解释超快时间分辨泵浦探针光谱。该项目涉及利兹大学和斯坦福大学之间的学生交换（短期停留最多一个月），从而为参与的研究生提供有关每个国家学术环境的广阔视野。国际科学与工程办公室为该奖项提供共同资助。