NSF-BSF: Quantum Magnetization Dynamics in Open Molecular Junctions

NSF-BSF：开放分子结中的量子磁化动力学

• 批准号: 2318872
• 负责人: Juan Peralta
• 金额: $ 24.5万
• 依托单位: Central Michigan University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-08-15 至 2026-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2318872&HistoricalAwards=false
• 关键词: NSF; BSF; Quantum; Magnetization; Dynamics

NONTECHNICAL SUMMARY This award supports theoretical and computational research with an aim to develop advanced computational tools and use them for the description of dynamical behavior of magnetic molecules connected to external electrodes and manipulated by magnetic fields. The new computational tool is expected to be a powerful asset to the scientific community, as it will provide a judicious balance between computational efficiency and physical accuracy in simulating such systems. The PI and his team will use this computational tool to propose novel molecular-based electronic and magnetic devices and to advance understanding of operation principles of realistic nano-electronic and nano-magnetic systems.This award also supports the PI's educational and outreach activities. The graduate, undergraduate, and high school students involved in this project will benefit from gaining valuable skills that will make them highly qualified for future employment in scientific and engineering fields. Their joint team efforts via this binational collaboration, which will involve active hands-on research, mutual on-site visits, participation and organization of scientific workshops, and knowledge dissemination activities, will further strengthen the international ties between Central Michigan University and Tel Aviv University.TECHNICAL SUMMARYThis award supports theoretical and computational research with an aim to develop and implement a first principles computational methodology for simulating electron and spin dynamics in open quantum systems. The methodology will harness the efficiency of time-dependent density functional theory to simulate the dynamics of many-electron systems from first principles, along with the flexibility of the driven Liouville von Neumann approach to impose non-equilibrium open boundary conditions. The PI and his team will investigate (i) the effects of static electric and magnetic fields on the magnetization dynamics of biased open quantum systems; (ii) the effects of dynamical external stimuli, such as shaped electromagnetic pulses, on the transport properties of magnetic nano-junctions; (iii) environmental effects on quantum coherence and entanglement of magnetic molecular networks; and (iv) electron and spin thermodynamic behavior of magnetic open quantum systems. This award also supports the PI's educational and outreach activities. The graduate, undergraduate, and high school students involved in this project will benefit from gaining valuable skills that will make them highly qualified for future employment in STEM fields. Their joint team efforts via this binational collaboration, which will involve active hands-on research, mutual on-site visits, participation and organization of scientific workshops, and knowledge dissemination activities, will further strengthen the international ties between Central Michigan University and Tel Aviv University.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.

非技术摘要该奖项支持理论和计算研究，旨在开发先进的计算工具，并将其用于描述连接到外部电极并由磁场操纵的磁性分子的动态行为。新的计算工具预计将成为科学界的强大资产，因为它将在模拟此类系统时在计算效率和物理精度之间提供明智的平衡。 PI 和他的团队将使用这种计算工具来提出新颖的基于分子的电子和磁性设备，并促进对现实纳米电子和纳米磁性系统的操作原理的理解。该奖项还支持 PI 的教育和推广活动。参与该项目的研究生、本科生和高中生将受益于获得宝贵的技能，使他们能够在未来在科学和工程领域就业。通过这次两国合作，他们的共同团队努力，包括积极的实践研究、相互现场访问、参与和组织科学研讨会以及知识传播活动，将进一步加强中央密歇根大学和特拉维夫大学之间的国际联系技术摘要该奖项支持理论和计算研究，旨在开发和实施用于模拟开放量子系统中的电子和自旋动力学的第一原理计算方法。该方法将利用瞬态密度泛函理论的效率，从第一原理模拟多电子系统的动力学，以及驱动刘维尔·冯·诺依曼方法的灵活性，以施加非平衡开放边界条件。 PI 和他的团队将研究（i）静电和磁场对偏置开放量子系统磁化动力学的影响； (ii) 动态外部刺激（例如成形电磁脉冲）对磁性纳米结传输特性的影响； (iii) 环境对磁性分子网络的量子相干性和纠缠的影响； (iv) 磁性开放量子系统的电子和自旋热力学行为。该奖项还支持 PI 的教育和外展活动。参与该项目的研究生、本科生和高中生将受益于获得宝贵的技能，使他们能够在未来 STEM 领域就业。通过这次两国合作，他们的共同团队努力，包括积极的实践研究、相互现场访问、参与和组织科学研讨会以及知识传播活动，将进一步加强中央密歇根大学和特拉维夫大学之间的国际联系该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。