Jing Liu

Focusing on computational chemistry and first-principles simulations. Skilled in data-driven analysis, scientific programming (Fortran, Python), and developing computational tools for materials or molecular systems.

• investigate the mechanism behind the long-distance spin-transfer processes through conjugated carbon chains and develop the theory of such dynamic spin-spin interactions. • realize spin-transfer cycle and individual spin addressing on an ideal carbon-cross system and design an ideal model. of molecule-scale integrated logic processor based on that. The corresponding results have been submitted to PRB (accepted). • generalize optic quantum logic gates (namely Pauli gate, Hadamard gate) and quantum algorith

Focus on ultrafast spin-dynamic scenarios on various magnetic magnets; Achieved long-distance spin transfer and individual spin addressing on the conjugated carbon clusters; Proposed an ideal model of the integrated spin-logic processing unit with carbon chain structures; Found a method to opticall

• explore the elastic properties of an experiment-discovered boron fullerene [Ni@B40]− via DFT calculations • independently granted an academic project founded by the Graduate Starting Seed Fund ofNPU(Grant No. Z2016092), which focuses on the magneto-optic coupling effect on endohedral metallofulle

• predict three different geometric configurations of an endohedral boron fullerene Ni@B80 • calculate the electronic configurations of ground and excited many-body states of Ni@B80 by using SAC-CI method and demonstrate the ultrafast local spin-flip process on it