Mathematically-driven algorithms for quantum molecular dynamics

量子分子动力学的数学驱动算法

• 批准号: 2278925
• 金额: --
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2278925
• 关键词: Mathematically; driven; algorithms; quantum; molecular

Light-induced dynamics in molecules plays a key role in renewable energy technologies such as photovoltaics or photodynamic therapies for cancer. An accurate quantitative description of the evolution of the molecular structure is both a mathematical and experimental challenge. Available experimental data provides a limited picture of the dynamics due to the extremely short time scales and apparatus limitations. Consequently, accurate mathematical models become a crucial complementary tool.The objective of the research is to develop new mathematical models that improve the trade-off between computational complexity and accuracy. Traditional approaches often lack a mathematical rigour leading to unreliable simulations or applicable to only certain instances. The student benefits from the Mathematical and Theoretical Chemistry expertises of two field experts supervisors.The project will benefit from a close collaboration with Mathematicians and experimentalists from across the world. The will provide experimental data to test the accuracy of our models and serve as a complementary feedback mechanism influencing the direction of our research.The research has the potential to have significant impact on developers and users of these approaches, as well as allowing us to tackle important outstanding questions in areas including light-harvesting for green energy.

分子中的光诱导动力学在光伏或癌症光动力疗法等可再生能源技术中发挥着关键作用。准确定量描述分子结构的演化既是数学上的挑战，也是实验上的挑战。由于时间尺度极短和设备限制，可用的实验数据只能提供有限的动力学图景。因此，精确的数学模型成为重要的补充工具。研究的目的是开发新的数学模型，以改善计算复杂性和准确性之间的权衡。传统方法通常缺乏数学严谨性，导致模拟不可靠或仅适用于某些实例。学生受益于两位领域专家导师的数学和理论化学专业知识。该项目将受益于与世界各地数学家和实验学家的密切合作。这将提供实验数据来测试我们模型的准确性，并作为影响我们研究方向的补充反馈机制。这项研究有可能对这些方法的开发者和用户产生重大影响，并使我们能够解决包括绿色能源光收集在内的领域中重要的悬而未决的问题。