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Density Functional Theory Jobs (NOW HIRING)

Ucf

Postdoctoral Scholar, Physics

Orlando, FL · On-site

An ideal candidate should have experience in modeling electrochemical reactions on surfaces and interfaces using first-principles density functional theory (DFT), grand canonical DFT (GC-DFT ...

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How much do density functional theory jobs pay per hour?

As of Jul 15, 2026, the average hourly pay for density functional theory in the United States is $28.85, according to ZipRecruiter salary data. Most workers in this role earn between $20.67 and $28.85 per hour, depending on experience, location, and employer.

What are the typical daily responsibilities of someone working with Density Functional Theory in a research or industry setting?

Professionals specializing in Density Functional Theory commonly spend their days conducting quantum mechanical simulations, running and optimizing DFT calculations, and analyzing large datasets to understand material properties or chemical processes. They often develop or refine computational models, write and debug code, and document their findings in detailed reports or scientific publications. Collaboration is key—you'll frequently interact with experimental scientists, other theorists, and sometimes industry stakeholders to interpret results and guide research directions. This role is intellectually stimulating and highly iterative, with ample opportunities to contribute to cutting-edge discoveries in materials science, chemistry, and nanotechnology.

What are the key skills and qualifications needed to thrive in the Density Functional Theory position, and why are they important?

To thrive in a Density Functional Theory (DFT) research or specialist role, a strong background in physics, chemistry, materials science, or a related field—often supported by a master's or PhD—is essential. Experience with quantum chemistry software (like VASP, Gaussian, or Quantum ESPRESSO), programming languages (such as Python or Fortran), and familiarity with high-performance computing environments are typically required. Strong analytical skills, meticulous attention to detail, and effective communication abilities set top candidates apart. These competencies are vital for accurately modeling complex systems, interpreting computational results, and collaborating on interdisciplinary scientific projects.

What is a Density Functional Theory job?

A Density Functional Theory (DFT) job typically involves using quantum mechanical modeling to study the electronic structure of materials, molecules, or surfaces. Scientists and researchers working in DFT apply computational techniques to predict material properties, chemical reactions, and electronic behaviors. These jobs are common in academia, national labs, and industries such as semiconductors, pharmaceuticals, and energy. Roles often require expertise in physics, chemistry, or materials science, along with proficiency in computational tools like VASP, Quantum ESPRESSO, or Gaussian.

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Density Functional Theory jobs near you
Infographic showing various Density Functional Theory job openings in the United States as of July 2026, with employment types broken down into 100% Full Time. Highlights an 100% In-person job distribution, with an average salary of $59,998 per year, or $28.8 per hour.
Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI

Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI

Argonne National Laboratory

Lemont, IL • On-site

$72K - $121K/yr

Full-time

Posted 20 days ago

Job description

We invite applications for a Postdoctoral Appointee position in the Chemical Sciences and Engineering Division (CSE) at Argonne National Laboratory.
Working under the guidance of a supervisor, the successful candidate will conduct research focused on meso- and macroscale mathematical modeling of next-generation batteries, while leveraging advanced artificial intelligence (AI) tools to accelerate scientific discovery. Research areas include solid-state batteries with lithium and sodium metal anodes, as well as the morphology evolution of materials coupled with electrochemical and mechanical phenomena.
The selected candidate will develop computational models at the mesoscale and/or macroscale based on the principles of mass, momentum, and energy conservation to describe processes such as morphological change, dendrite growth, side reactions, delamination, and related behavior in hard and soft materials. A strong emphasis will be placed on the integration of AI methods and agentic workflows into model development and scientific analysis.
This position offers the opportunity to collaborate closely with experimental teams working in areas such as electrochemical characterization and synchrotron analysis, as well as with theoretical researchers specializing in atomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators across Argonne, other national laboratories, universities, and international research institutions.
Key Responsibilities
  • Develop mesoscale and/or macroscale computational models for battery materials and processes
  • Implement models and perform numerical simulations
  • Analyze and interpret simulation and experimental data
  • Integrate AI tools and workflows to enhance modeling and accelerate learning
  • Collaborate with interdisciplinary experimental and theoretical research teams
  • Prepare manuscripts for submission to peer-reviewed journals
  • Present research findings at scientific conferences and meetings
  • Prepare reports, presentations, and technical summaries for group meetings and sponsor reporting requirements

Position Requirements
  • Recent or soon-to-be-completed PhD (within the last 0-5 years) in field of Chemical Engineering, Mechanical Engineering, Materials Science, Chemistry, or a related field
  • A deep understanding of electrochemistry, electrochemical engineering, and battery science
  • Strong experience in developing computational models based on mass, momentum, and energy balance principles
  • Strong skills in applying AI tools and agentic workflows to scientific research
  • Some experience in proposing, planning, and designing experiments
  • Demonstrated ability to process, analyze, and interpret research results
  • Strong skill in formulating and solving scientific problems
  • Excellent written and oral communication skills
  • Ability to model Argonne's core values of impact, safety, respect, integrity, and teamwork

Job Family
Postdoctoral
Job Profile
Postdoctoral Appointee
Worker Type
Long-Term (Fixed Term)
Time Type
Full time
The expected hiring range for this position is $72,879.00-$121,465.00.
Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.
Click here to view Argonne employee benefits!
As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation. Argonne encourages everyone to apply for employment. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law.
Argonne employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department.
All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.

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