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Job #: R-00063976
Location: Pittsburgh, PA
Category: Research Scientist
Schedule (FT/PT): Full Time
Travel Required: No
Shift: Day
Potential for Telework: No
Clearance: None
Referral Eligibility: Ineligible
Group: Civil

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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:

COVID Response

Please note that effective October 1, to enter Leidos facilities in the U.S. and to attend Leidos business events outside of our facilities, employees, vendors, subcontractors, and visitors will be required to be vaccinated or maintain proof of a weekly negative COVID-19 test. In addition, we are receiving guidance from certain customers that onsite contractor personnel will need to be fully vaccinated or able to show negative COVID-19 test results to access facilities. If you are not vaccinated, please consider getting your COVID-19 vaccination as soon as possible. 

About Leidos

Leidos is a Fortune 500® information technology, engineering, and science solutions and services leader working to solve the world’s toughest challenges in the defense, intelligence, civil, and health markets. The company’s 43,000 employees support vital missions for government and commercial customers. Headquartered in Reston, Virginia, Leidos reported annual revenues of approximately $12.30 billion for the fiscal year ended January 1, 2021.  For more information, visit

Pay and Benefits

Pay and benefits are fundamental to any career decision. That's why we craft compensation packages that reflect the importance of the work we do for our customers. Employment benefits include competitive compensation, Health and Wellness programs, Income Protection, Paid Leave and Retirement. More details are available here.

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Leidos will never ask you to provide payment-related information at any part of the employment application process. And Leidos will communicate with you only through emails that are sent from a email address. If you receive an email purporting to be from Leidos that asks for payment-related information or any other personal information, please report the email to [email protected].

Commitment to Diversity

All qualified applicants will receive consideration for employment without regard to sex, race, ethnicity, age, national origin, citizenship, religion, physical or mental disability, medical condition, genetic information, pregnancy, family structure, marital status, ancestry, domestic partner status, sexual orientation, gender identity or expression, veteran or military status, or any other basis prohibited by law. Leidos will also consider for employment qualified applicants with criminal histories consistent with relevant laws.

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