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Atomistic Simulation Postdoc information

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$11K

$67.6K

$121.5K

How much do atomistic simulation postdoc jobs pay per year?

As of Sep 10, 2026, the average yearly pay for atomistic simulation postdoc in the United States is $67,601.00, according to ZipRecruiter salary data. Most workers in this role earn between $44,000.00 and $79,500.00 per year, depending on experience, location, and employer.

What is an atomistic simulation postdoc?

Atomistic simulation postdocs are researchers who have completed their PhD and are engaged in postdoctoral research focusing on using computational methods to study materials and systems at the atomic or molecular level. Their work often involves running simulations, such as molecular dynamics or density functional theory, to understand the properties and behaviors of materials. These postdocs typically work in academic or research institutions, contributing to scientific advancements in fields like physics, chemistry, materials science, or engineering. They also collaborate with experimentalists and may help develop new simulation methods or software.

What are the key skills and qualifications needed to thrive as an atomistic simulation postdoc?

To thrive as an Atomistic Simulation Postdoc, you need a strong background in physics, chemistry, or materials science, with demonstrated experience in computational modeling and a relevant PhD. Proficiency with simulation software such as VASP, LAMMPS, or Quantum ESPRESSO, as well as programming skills in Python or C++, is typically required. Strong analytical thinking, problem-solving abilities, and effective scientific communication help you excel in collaborative research environments. These skills ensure you can design, execute, and clearly present advanced simulations that drive scientific discovery.

What are some common challenges faced by atomistic simulation postdocs, and how can they be addressed?

Atomistic Simulation Postdocs often encounter challenges such as managing large datasets, optimizing computational resources, and troubleshooting complex simulation codes. Staying updated with the latest software and methods is crucial, as is collaborating with experimentalists and other theorists to validate results. Effective communication within interdisciplinary teams and strong organizational skills can help overcome these challenges, while leveraging institutional computational support and participating in research communities can provide valuable guidance and resources.

What is the difference between Atomistic Simulation Postdoc vs Computational Materials Scientist?

AspectAtomistic Simulation PostdocComputational Materials Scientist
Required CredentialsPhD in physics, chemistry, or materials sciencePhD in similar fields, often with additional experience in materials modeling
Work EnvironmentAcademic research labs, universitiesResearch institutions, industry R&D departments
Industry UsagePrimarily academic, focused on fundamental researchApplied research in industry, product development
Common Search IntentPostdoctoral research, academic positionsIndustry roles, applied modeling jobs

The main difference is that an Atomistic Simulation Postdoc typically conducts fundamental research in academia, focusing on developing and applying simulation techniques. In contrast, a Computational Materials Scientist often works in industry or research institutions, applying computational methods to solve practical materials problems and develop new products.

What are popular job titles related to Atomistic Simulation Postdoc jobs?

For Atomistic Simulation Postdoc jobs, the most frequently searched job titles are:

Infographic showing various Atomistic Simulation Postdoc job openings in the United States as of September 2026, with employment types broken down into 1% Internship, 86% Full Time, 10% Part Time, 2% Contract, and 1% Nights. Highlights an 78% Physical, 3% Hybrid, and 19% Remote job distribution, with an average salary of $67,601 per year, or $32.5 per hour.

Postdoctoral Associate, Materials Design and Innovation

Manhattan, NY • On-site

State University of New York at Buffalo
See more jobs at State University of New York at Buffaloexternal

$60K/yr

Other

Posted 4 days ago

Job description

Postdoctoral Associate, Materials Design and Innovation Position Title Postdoctoral Associate, Materials Design and Innovation Classification Title Classification Title Postdoctoral Associate Department Department Department of Materials Design and Innovation

The Department of Materials Design and Innovation at the University at Buffalo invites applications for a full-time Postdoctoral Associate in the Peng Research Group . The successful candidate will conduct research at the intersection of scientific AI, atomistic simulation, computational catalysis, and data-driven materials discovery.

  • The position will primarily support a U.S. Department of Energy Genesis Mission project developing closed-loop and agentic AI workflows for chemical-manufacturing research.
  • The associate will also contribute to an American Chemical Society Petroleum Research Fund project focused on the data-driven discovery of intermetallic alloy catalysts with unusual electronic structures.
  • The research will combine first-principles atomistic simulations, scientific machine learning, reaction modeling, and integration of computational and experimental data.
  • The associate will develop reproducible computational workflows, collaborate with researchers across multiple institutions and disciplines, and communicate research findings through publications, presentations, technical reports, software, and research datasets.
Learn more:
  • Our benefits , where we prioritize your well-being and success to enhance every aspect of your life.

As an Equal Opportunity / Aff... employer, the Research Foundation will not discriminate in its employment practices due to an applicant's race, color, religion, sex, sexual orientation, gender identity, national origin and veteran or disability status.

Minimum Qualifications
  • Doctoral degree in materials science and engineering, chemical engineering, chemistry, physics, computational science, or a closely related field. All degree requirements, including the dissertation, must be completed by the date of appointment.
  • Demonstrated research experience with density functional theory or closely related first-principles atomistic simulation methods.
  • Demonstrated research experience applying artificial intelligence or machine learning to scientific or engineering problems, including the development, training, validation, or evaluation of machine-learning models.
  • Proficiency in Python and experience working in Linux and high-performance-computing environments.
  • Experience developing or using automated and reproducible computational research workflows.
  • Ability to conduct computational research independently and analyze and interpret research data.
  • Strong written and oral communication skills and the ability to work effectively in a collaborative research environment.
Preferred Qualifications
  • Experience with graph neural networks, machine-learning interatomic potentials, or related scientific machine-learning methods for atomistic systems.
  • Familiarity with uncertainty quantification, active learning, Bayesian optimization, agentic AI, or closed-loop materials discovery.
  • Experience in computational heterogeneous catalysis, electrocatalysis, surface science, electronic-structure analysis, or alloy materials.
  • Experience with high-throughput density functional theory calculations, adsorption energies, reaction pathways, transition-state calculations, or microkinetic modeling.
  • Experience with scientific software development, version control, research data management, and collaborative code development.
Our University Community Physical Demands Driving Requirements

Driving Requirements This position will never drive a university owned vehicle.

Salary Range

Salary Range $60,000

Additional Salary Information

The salary range reflects our good faith and reasonable estimate of the possible compensation at the time of posting, the role and associated responsibilities, and the experience, education, and training of the selected candidate.

Work Hours

37.5 hours per week

Campus

North Campus

Posting Alerts Special Instructions Summary Is a background check required for this posting?

No

Contact Information

Contact's Name

Contact's Pronouns

Contact's Title

Contact's Email

Contact's Phone

Contact's Phone 716-645-4621

Posting Dates

Posted

Posted 09/02/2026

Date to be filled References

Number of references required

Number of references required 2

Reference Cutoff Date

UB is an AA/EOE and welcomes all to apply including veterans and individuals with disabilities. Arrangements will be made if an applicant has a disability in order to provide access to the application, interview and selection process upon request. Reasonable accommodation requests must be made in a timely manner by email at diversity@buffalo.edu or by phone 716-645-2266.

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