Exploring Strong Field Electronic and Molecular Dynamics

探索强场电子和分子动力学

• 批准号: 1856437
• 负责人: Hans Schlegel
• 金额: $ 51万
• 依托单位: Wayne State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-06-01 至 2025-05-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1856437&HistoricalAwards=false
• 关键词: Exploring; Strong; Field; Electronic; Molecular; Exploring; Strong; Field; Electronic; Molecular

Professor H. Bernhard Schlegel of Wayne State University is supported by an award from the Theory, Models and Computational Methods program within the Chemistry Division. He studies the interaction of intense laser light pulses with molecules to investigate chemical reactions that occur over a very short time scale (attoseconds, or quadrillionths of a second). The research is theoretical and computational in nature and is being carried out in close collaboration with experimental scientists who are testing the predictions of these theories in laser laboratories. Dr. Schlegel's investigations are revealing how light delivered in short, intense pulses can be used to follow the movement of electrons in molecules during chemical reactions, called electron dynamics. Results of this fundamental study can provide details about the individual steps involved in a chemical reaction, its mechanism, which can aid in making chemical processes more efficient. He conducts workshops to instruct student researchers on how to utilize computational chemistry software. The computer software developed during the project is available to the scientific community through Dr. Schlegel's website and is incorporated into general-purpose quantum chemistry computer codes. The response of molecules to intense laser fields involves electron dynamics on a time scale as short as few hundreds of attoseconds and molecular dynamics at times of a few femtoseconds and longer. Methodologies to simulate these interactions are being developed for both time scales. Time-dependent configuration interaction methods with real space complex absorbing potentials (TDCI-CAP) and real-time integration of time-dependent density functional theory (rt-TDDFT) are used to investigate electron dynamics and ionization of molecules in strong laser fields. Machine learning is being tested for predicting the angular dependence of strong field ionization from orbital energies, ionization potentials and the shapes of molecular orbitals, electrostatic potentials and electric field gradients. Born-Oppenheimer, extended Lagrangian and Ehrenfest dynamics are being used to simulate isomerization and fragmentation in cations by ultra-short, intense mid-infrared laser pulses. The involvement of excited states in strong field isomerization and fragmentation reactions is to be investigated with non-adiabatic molecular dynamics.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.

韦恩州立大学的H. Bernhard Schlegel教授得到了化学部门的理论，模型和计算方法计划的奖项。 他研究了强烈的激光脉冲与分子的相互作用，以研究在很短的时间范围内发生的化学反应（attseconds或四分之一的四分之一）。这项研究本质上是理论上的和计算的，并且正在与正在测试激光实验室中这些理论的预测的实验科学家密切合作。 Schlegel博士的研究揭示了如何在短而强烈的脉冲中传递的光，可以在化学反应（称为电子动力学）中跟随分子中电子的运动。 这项基本研究的结果可以提供有关化学反应涉及的各个步骤的详细信息，这些步骤可以帮助使化学过程更有效。 他举办研讨会，以指导学生研究人员如何利用计算化学软件。该项目期间开发的计算机软件可通过Schlegel博士的网站提供给科学界，并将其纳入通用量子化学计算机代码中。分子对强激光场的响应涉及在几个飞秒及更长的时间范围内的时间尺度上的电子动力学和分子动力学的时间短。在两个时间尺度上都开发了模拟这些相互作用的方法。具有实际空间复合物吸收电位（TDCI-CAP）和时间依赖性密度功能理论（RT-TDDFT）的实时空间复合物吸收电位（TDCI-CAP）的相关构型相互作用方法用于研究强激光场中分子的电子动力学和分子电离。正在测试机器学习，以预测轨道能量，电离电位以及分子轨道，静电电位和电场梯度的角度电离的角度依赖性。出生的，延伸的拉格朗日和eHrenfest动力学用于通过超短而强烈的中红外激光脉冲模拟阳离子的异构化和碎片。激发态在强场异构化中的参与和分裂反应应通过非绝热分子动力学进行研究。该奖项反映了NSF的法定任务，并认为使用基金会的智力优点和更广泛影响的审查标准，认为值得通过评估来获得支持。