NSF-BSF: Quantum Magnetization Dynamics in Open Molecular Junctions

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 SUMMARY This 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.