Computational Physics and Chemistry Scientist


Job Description:

Looking for an opportunity to make an impact?

Leidos is seeking a Computational Physics and Chemistry Scientist to join our research support team at the US Department of Energy National Energy Technology Laboratory (NETL) in Pittsburgh, PA. The successful candidate will be a post-doctoral or early-career researcher with experience in computational physics and chemistry by using first-principles density functional theory to investigate electronic, thermodynamic, kinetic properties of pure and defective materials. The atomistic-level simulations (DFT, MD/MC) will be applied and combined with thermodynamic and optical / electronic property modeling to investigate the mechanisms of functional perovskite-based materials in chemical-looping air separation through Chemical Looping with Oxygen Uncoupling (CLOU) process which can be an efficient method for cleaner fossil fuel combustion. Through close collaboration with in-house experimental teams, the focus will be on i) thermodynamic, electronic and magnetic properties of pure, defective and doped perovskite-based materials for CLOU; ii) gas molecules interacting with pure and defective surfaces of metals and oxide materials; iii) the diffusion pathways and corresponding kinetics; iv) improving oxygen uncoupling by creating defects and doping.

The selected candidate will conduct research closely with the team as well as other researchers at NETL for the development of mixed materials for producing oxygen effectively and economically..

Primary Responsibilities:
  • Perform DFT-based calculations on perovskite-type materials to obtain electronic structural properties.
  • Perform ab initio thermodynamic calculations on materials to obtain thermodynamic properties.
  • Explore the mechanisms of oxygen generation in defective materials to obtain kinetic properties.
  • Explore molecules interactions with pure and defective surfaces of solid materials.
  • Work closely with experimental team members to explain the experimental findings and to guide experimentalist on synthesizing new materials.
  • Presenting ideas and results to the research team.
  • Contributing to future research planning and assisting with proposals.
  • Working independently and collaboratively with members of the research team to meet milestones and deliverables.
  • Assisting or leading efforts in writing research papers and creating conference presentations.

Required Education & Experience:
  • A Master's degree in Physics, Material science, Chemistry, or a related field with 2+ years of prior relevant experience with a focus on computational chemistry and physics.

Other Requirements:
  • Ability to gain access to customer site

Preferred Qualifications:
  • A Ph.D. in Physics, Material science, Chemistry, or a related discipline, with under two years of post-graduate experience and publications in density functional theory, molecular dynamics, or Monte Carlo simulations. The preference is a candidate that has experience on investigating properties of perovskite materials (bulk & surface).

External Referral Bonus:


External Referral Bonus $:

Potential for Telework:


Clearance Level Required:




Scheduled Weekly Hours:




Requisition Category:


Job Family:

Research Scientist

Pay Range: