NSF-BSF: Quantum Magnetization Dynamics in Open Molecular Junctions

该奖项支持理论和计算研究，旨在开发先进的计算工具，并将其用于描述与外部电极连接并受磁场操纵的磁性分子的动态行为。新的计算工具有望成为科学界的强大资产，因为它将在模拟此类系统时提供计算效率和物理精度之间的明智平衡。PI和他的团队将使用这个计算工具来提出新的基于分子的电子和磁性设备，并推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，这些技能将使他们在未来的科学和工程领域就业时非常合格。他们通过这种双边合作的共同团队努力，将包括积极的动手研究，相互实地考察，参与和组织科学研讨会，以及知识传播活动，将进一步加强中密歇根大学和特拉维夫大学之间的国际联系。该奖项支持理论和计算研究，旨在开发和实施第一原理计算方法，用于模拟开放量子系统中的电子和自旋动力学。该方法将利用时间依赖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Liouville von Neumann方法施加非平衡开放边界条件的灵活性。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，如形状电磁脉冲，对磁性纳米结输运特性的影响；（iii）环境对磁性分子网络量子相干性和纠缠性的影响；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，这些技能将使他们在未来STEM领域的就业中具有很高的资格。他们通过这种双边合作的共同团队努力，将包括积极的动手研究，相互实地考察，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。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.