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Atomistic Simulations Jobs (NOW HIRING)

Postdoctoral Scholar

Bodega Bay, CA · On-site

$69K - $107K/yr

... atomistic simulations, and computational thermodynamics to understand phase behavior in ionic liquids, solids, and the interfaces between them. The candidate will join a diverse team of researchers ...

Utilize HPC resources to run atomistic simulation, nuclear data generation, and radiation transport codes. Other Responsibilities * Other tasks and responsibilities may be assigned based on the needs ...

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Atomistic Simulations information

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$39K

$123.4K

$190.5K

How much do atomistic simulations jobs pay per year?

As of Aug 8, 2026, the average yearly pay for atomistic simulations in the United States is $123,399.00, according to ZipRecruiter salary data. Most workers in this role earn between $92,000.00 and $146,500.00 per year, depending on experience, location, and employer.

What are atomistic simulations?

Atomistic simulations are computational methods used to model and study the behavior of materials and molecules at the atomic scale. By simulating the interactions between individual atoms, these techniques help scientists understand material properties, chemical reactions, and biological processes. Common approaches include molecular dynamics (MD) and Monte Carlo simulations, which predict how atoms move and interact over time. Atomistic simulations are widely used in chemistry, physics, materials science, and biology to complement experimental research and design new materials.

What are the key skills and qualifications needed to thrive as an atomistic simulation scientist, and why are they important?

To excel as an Atomistic Simulation Scientist, you need a strong background in physics, chemistry, or materials science, often supported by a relevant advanced degree and experience in computational modeling. Familiarity with simulation software such as LAMMPS, VASP, or GROMACS, as well as programming languages like Python or Fortran, is essential. Strong analytical thinking, problem-solving abilities, and effective communication skills help you interpret results and collaborate with interdisciplinary teams. These competencies are crucial for designing accurate simulations, deriving meaningful insights, and advancing research or product development.

What are some common challenges faced by professionals working in atomistic simulations, and how can they be addressed?

Professionals in atomistic simulations often encounter challenges such as managing large datasets, ensuring the accuracy of computational models, and optimizing simulation performance. Collaborating closely with interdisciplinary teams—including experimentalists, computational scientists, and software engineers—helps overcome these barriers. Staying updated with the latest software tools and high-performance computing resources is also essential for efficient workflow. Regularly validating simulation results against experimental data enhances credibility and reliability in findings.

What is the difference between Atomistic Simulations vs Computational Chemist?

AspectAtomistic SimulationsComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Physics, or related fields; knowledge of simulation softwareBachelor's or Master's in Chemistry, Chemical Engineering, or related; strong computational skills
Work EnvironmentResearch labs, academic institutions, industry R&DResearch labs, pharmaceutical companies, academia
Industry UsageMaterial science, nanotechnology, molecular modelingDrug discovery, material design, chemical analysis

Atomistic Simulations involve modeling materials or molecules at the atomic level using computational methods. Computational Chemists apply these techniques to solve chemical problems, often utilizing atomistic simulations as part of their work. While both roles require similar educational backgrounds and work environments, atomistic simulations focus specifically on the simulation techniques, whereas computational chemists may also include data analysis and experimental design.

More about Atomistic Simulations jobs
What cities are hiring for Atomistic Simulations jobs? Cities with the most Atomistic Simulations job openings:
What states have the most Atomistic Simulations jobs? States with the most job openings for Atomistic Simulations jobs include:
Infographic showing various Atomistic Simulations job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 69% Full Time, 27% Part Time, and 3% Contract. Highlights an 69% Physical, 3% Hybrid, and 28% Remote job distribution, with an average salary of $123,399 per year, or $59.3 per hour.

Postdoctoral Scholar

GO-Energy Geosciences

Bodega Bay, CA • On-site

$69K - $107K/yr

Full-time

Medical, Retirement, PTO

Re-posted 5 days ago


Job description

Lawrence Berkeley National Laboratory is hiring a Postdoctoral Scholar within the Energy Geosciences Division.

Talented and experienced PhD researchers are encouraged to apply for this competitive postdoctoral position utilizing universal potentials, machine learning interatomic potentials, atomistic simulations, and computational thermodynamics to understand phase behavior in ionic liquids, solids, and the interfaces between them. The candidate will join a diverse team of researchers from multiple disciplines at Lawrence Berkeley National Laboratory and partner institutions, including National Laboratories, Universities, and Industry. 

The goal: Develop high-throughput approaches to predict new material reaction mechanisms and pathways.

The challenge: Deploy artificial Intelligence and machine learning to accelerate first-principles computation and to understand the thermodynamic behavior of ionic systems.

We're here for the same mission, to bring science solutions to the world. Join our team and YOU will play a supporting role in our goal to address global challenges! Have a high level of impact and work for an organization associated with 17 Nobel Prizes!

Why join Berkeley Lab?

We invest in our employees by offering a total rewards package you can count on:

  • Be a part of a cutting-edge team at the forefront of clean energy research

  • Access state-of-the-art instrumentation at Berkeley Lab, including autonomous laboratories driven by artificial intelligence

  • Collaborate with experts from diverse scientific backgrounds in a supportive environment

  • Exceptional health and retirement benefits, including pension or 401K-style plans

  • A culture where you'll belong - we are invested in our teams! 

  • In addition to accruing vacation and sick time, we also have a Winter Holiday Shutdown every year.

  • Parental bonding leave (for both mothers and fathers)

You will:

  • Publication of high impact peer reviewed science

  • Independent development of hypothesis driven, fundamental science

  • Experimental calorimetry including DSC, drop solution, acid solution, isothermal titration, or similar

  • Data analysis, scientific model development, and machine control in Python, C++, or other common scientific programming language

  • Design, fabrication, operation, troubleshooting, and repair of laboratory equipment

 

We are looking for:

  • Ph.D. in Chemistry, Materials Science, Computational Science, Data Science, Applied Mathematics, Physics, Chemical Engineering, or other related field

  • Demonstrated laboratory research experience and knowledge in thermodynamics and calorimetry

  • Demonstrated effective verbal and written communication skills

  • Proven ability to work productively both independently and as part of an interdisciplinary team

 

Additional information:

  • Application date: Priority consideration will be given to candidates who apply by June 1, 2026. Applications will be accepted until the job posting is removed.

  • Appointment type: This is a full-time, 2 year, postdoctoral appointment with the possibility of renewal based upon satisfactory job performance, continuing availability of funds and ongoing operational needs. You must have less than years of paid postdoctoral experience. Salary for Postdoctoral positions depends on years of experience post-degree.

  • Salary range: The salary range for this position is $69,084 - $107,052 and is expected to start at $69,084 or above. Postdoctoral positions are paid on a step schedule per union contract and salaries will be predetermined based on postdoctoral step rates. Each step represents one full year of completed post-Ph.D. postdoctoral experience.

  • Background check: This position is subject to a background check. Any convictions will be evaluated to determine if they directly relate to the responsibilities and requirements of the position. Having a conviction history will not automatically disqualify an applicant from being considered for employment.

  • Work modality: Work will be primarily performed at: Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA. A REAL ID or other acceptable form of identification is required to access Berkeley Lab sites (for more information click here).

  • Union Represented: This position is represented by a union for collective bargaining purposes.

  • Drug Testing Language: This position is designated as a Testing-Designated Position under the U.S. Department of Transportation's Federal Motor and Carrier Safety Administration regulations and Berkeley Lab's Workplace Substance Abuse Policy and is subject to all associated requirements.

Want to learn more about working at Berkeley Lab? Please visit: careers.lbl.gov

Equal Employment Opportunity Employer: The foundation of Berkeley Lab is our Stewardship Values: Team Science, Service, Trust, Innovation, and Respect; and we strive to build community with these shared values and commitments. Berkeley Lab is an Equal Opportunity Employer. We heartily welcome applications from all who could contribute to the Lab's mission of leading scientific discovery, excellence, and professionalism. In support of our rich global community, all qualified applicants will be considered for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, protected veteran status, or other protected categories under State and Federal law.

Misconduct Disclosure Requirement: As a condition of employment, the finalist will be required to disclose if they are subject to any final administrative or judicial decisions within the last seven years determining that they committed any misconduct, are currently being investigated for misconduct, left a position during an investigation for alleged misconduct, or have filed an appeal with a previous employer.