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Postdoctoral Scholar

Machine learning and high-throughput computing for electrochemistry

Posted on: 11/22/2023

Contact: Kristin Persson (

Description: The group of Prof. Kristin Persson within the Materials Science Division (MSD) has an opening for postdoctoral fellow(s). Our research covers a range of topics and disciplines broadly spanning materials and molecules in liquids, solids, and interfaces with applications in innovative energy storage technologies and sustainable materials.

Responsibilities may include:

  • Developing novel computational methods and high-throughput computational workflows for the rational design of molecules or materials.
  • Designing, constructing, and tuning machine learning models (e.g. machine learning interatomic potentials)
  • Compiling data into research databases.
  • Performing first-principles calculations, e.g. using VASP, Q-Chem, etc.
  • Performing classical or first-principles molecular dynamics calculations
  • Using simulations to predict thermodynamic, kinetic, and spectroscopic properties.
  • Maintaining and extending Materials Project software infrastructure.

Qualifications: The following will be considered in determining appropriate candidates:

Areas of expertise currently needed:

  • Aqueous reaction kinetics and thermodynamics
  • Machine learning interatomic potential development
  • Electronic structure methods for molecular properties
  • Molecular dynamics for liquid electrolytes
  • High-throughput workflow development


  • A recent Ph.D. in physics/chemistry/materials science or a related field.
  • Excellent written and oral communication skills.
  • The ability to work as an independent researcher with a high level of scientific judgment and initiative.
  • Participation in collaborative efforts as a member of a diverse research team.
  • Demonstrated ability to support Principal Investigators in preparing proposals and project management.
  • Comfortable with computer programming.


  • Experience in electronic structure calculations.
  • Experience in maintaining software packages written in Python and collaborative (Git) workflows.
  • Experience with machine learning methods.

Application Instructions: Applicants are encouraged to send a cover letter and a CV in pdf format to


No open positions.


Collaboration is part of the culture of our group. If you are looking to work with members of the Persson Group, you are always encouraged to reach out to Professor Kristin Persson or to directly contact the group member(s) that you are interested in working with. For information regarding the research interests of our group members, please look at the People page or peruse our publications.