Postdoctoral Research Associate

A postdoctoral research position is available in Dr. Jiange Zhou's computational science lab at Jackson State University. This is an 18-month appointment with the possibility of renewal, contingent upon satisfactory performance and the availability of funding. This position is an immediate opening but starts no later than January 1, 2027.

This postdoctoral position focuses on computational physical chemistry to develop and implement multireference electronic structure, time-dependent density functional theory (TDDFT), nonadiabatic molecular dynamics and machine learning methods for optoelectronic perovskite materials, e.g., metal halide perovskites. The project will focus on the trajectory surface hopping (TSH) interfaced with the TDDFT and the machine learning to examine various optoelectronic properties under light irradiation in perovskites.

The successful candidate will work on method development and implementation in the open-source software packages CP2IC, Open Molcas, SHARC, PyTorch and so on. Research objectives include interfacing CP2K with SHARC to simulate the nonadiabatic processes in the perovskite structures with the periodic boundary condition, developing the neural network model integrated with the surface hopping trajectory under light soaking.

• Ph.D. in Computational Chemistry, Computational Physics or related fields.
• Experience in nonadiabatic dynamics, CASSCF, CASPT2, TDDFT and machine learning.
• The position offers training in computational photochemistry, electronic structure theory, open-source software development, neural network and nonadiabatic molecular dynamics. The postdoctoral researcher will contribute to publications, software development, conference presentations, and mentoring of students.