EAPSI: Determining Conditions Necessary for Desired Chemical Processes by Simulation of Controlled Molecular Dynamics

随着激光技术的不断进步，对能够解释和指导实验研究的计算工具的需求也在增长。由于现代计算能力的发展，设计模拟小尺度分子和材料动力学的程序，以揭示和理解化学过程的潜在机制，这是很常见的。在这个项目中，一个这样的程序将被设计、编写和测试，其目标是控制特定分子的运动，以揭示产生动力学所需的条件。该程序将能够规定在这种分子系统中产生所需反应的激光参数。该计划的发展和有效评估将受益于东京科学大学的Kazuyuki Watanabe博士的专业知识和指导。密度泛函理论（DFT）自20世纪60年代发展成为理解分子和材料中的小尺度电子特性的首要计算工具。事实证明，在协助解释日益复杂的实验结果方面，它是一项宝贵的资产。最近的研究表明，通过在DFT计算中强迫三维（3D）电子密度处于给定的分布，可以在数值上产生实际空间的外部势，从而产生诸如其基态。这激发了改进DFT分子动力学程序的创建，该程序在每个时间步长限制3D电子密度，以产生相关的实时空间实时外部电位。在这个项目中，在东京科学大学Kazuyuki Watanabe博士的监督和专业知识下进行，这样一个程序将被设计、编写和测试，以产生所需绝热分子动力学的必要条件。该奖项隶属于东亚和太平洋暑期研究所项目，由美国国家科学基金会和日本科学促进会共同资助，支持一名美国研究生进行暑期研究。

As laser technology continues to improve, the need for computational tools that can interpret and guide experimental investigations similarly grows. It is now common, due to modern computational capabilities, to design programs that simulate the dynamics of small-scale molecules and materials in order to expose and understand the underlying mechanics of chemical processes. In this project, one such program will be designed, written, and tested with the goal of controlling the motion of specified molecules to reveal the conditions necessary for the resulting dynamics. The program will be capable of prescribing laser parameters that yield desired reactions in such molecular systems. The development and efficient assessment of the program will benefit from the expertise and guidance of Dr. Kazuyuki Watanabe at the Tokyo University of Science.Density Functional Theory (DFT) has developed since the 1960's into the premier computational tool for understanding small-scale electronic properties in molecules and materials. It has proven to be an invaluable asset in assisting the interpretation of increasingly sophisticated experimental results. In recent research, it has been shown that by forcing the three-dimensional (3D) electron density to be in a given distribution within DFT calculations, one is able to numerically generate the real-space external potential which would yield such as its ground state. This motivates the creation of a modified DFT molecular dynamics program that constrains the 3D electron density at each time step in order to generate associated real-space real-time external potentials. In this project, conducted under the supervision and expertise of Dr. Kazuyuki Watanabe at the Tokyo University of Science, such a program will be designed, written, and tested in order to generate the necessary conditions for desired adiabatic molecular dynamics.This award under the East Asia and Pacific Summer Institutes program supports summer research by a U.S. graduate student and is jointly funded by NSF and the Japan Society for the Promotion of Science.