Postdoctoral Research Scientist in Computational Chemistry

Job Description

A postdoctoral research scientist position is available in Dr. Jian-Ge Zhou’s physical chemistry computational lab at Jackson State University (JSU) in Jackson, MS, USA. 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 laser-induced trajectory surface hopping (LITSH) method interfaced with the TDDFT in the framework of the GPW/GTH pseudopotentials, machine learning and other methods 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 CP2K, OpenMolcas, 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 and pseudopotentials, developing the neural network model integrated with the laser-induced surface hopping trajectory method.

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.

Essential Functions & Duties                                                          

Familiar with CP2K, OpenMolcas (Molcas), SHARC, Newton-X, PyTorch, CASSCF, TDDFT, neural network

Programming experience in Fortran, Python, C/C++ languages.

Prepare and publish findings in peer-reviewed scientific journals and present research at      national and international conferences.

Required Experience & Education

PhD in Computational Chemistry or related field.

Experience in machine learning, nonadiabatic dynamics, CASSCF, CASPT2 and  TDDFT.

Good written and oral communication skills.

Annual salary: $60,000

In addition to base salary, employees also receive a comprehensive benefits package. Also, the living cost in the greater Jackson area is very low compared with the national average cost.

Application Materials and Submission

Applicants should combine 1) the cover letter describing research interests and relevant experience, 2) curriculum vitae, 3) list of publications and 4) contact information for three references together as a single pdf file and email it to Dr. Zhou’s email.

JSU accepts applications on a rolling basis – applications will be reviewed as they are received, and we encourage you to submit your application as soon as possible to ensure full consideration. While we will continue to review applications until the position is filled, and early applicants may have an advantage in the selection process. The position can start at any time no later than 01/01/2027.

EEO Statement

JSU provides equal employment opportunities to all employees and applicants for employment and prohibits discrimination and harassment of any type without regard to race, color, religion, age, sex, national origin, disability status, genetics, protected veteran status, sexual orientation, gender identity or expression, or any other characteristic protected by federal, state or local laws.