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Atomistic Simulations Jobs (NOW HIRING)

GO-Energy Geosciences

Postdoctoral Scholar

Bodega Bay, CA

$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 ...

NCSU

Research Engineer

Raleigh, NC

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 Jun 6, 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:
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What job categories do people searching Atomistic Simulations jobs look for? The top searched job categories for Atomistic Simulations jobs are:
Atomistic Simulations jobs near you
Infographic showing various Atomistic Simulations job openings in the United States as of May 2026, with employment types broken down into 7% Internship, 86% Full Time, and 7% Temporary. Highlights an 100% In-person job distribution, with an average salary of $123,399 per year, or $59.3 per hour.

High Performance Computing Modeling and Simulation Internships

External Engagement and Communications (Lxxx)

Idaho Falls, ID • On-site

Other

Posted 23 days ago

Job description

Idaho National Laboratory University/College Internships-High Performance Computing Computational Modeling and Simulation AND VISUALIZATION.

Typical Degree Programs Sought Include: (Computational Sciences for Materials Science, Structural Engineering, Seismic Analysis, Chemical Engineering, Mechanical Engineering Fluid Dynamics & Structural Mechanics, Nuclear Engineering, Physics, Chemical Engineering, Energy Technology, Vehicle Technology, Energy Storage)
 
Please note that if you are interested in other INL internship categories in addition to this one, you will need to complete the application for each of those categories as well. Most of the information you provide while completing the initial application carries over to your new applications. You will have to review your previously submitted information in each step, ensure it is complete and then click the submit button on the final step.

 

The Opportunity:

 

Internships at Idaho National Laboratory  

Idaho National Laboratory (INL) hosts over 300 undergraduate and graduate students each year to support INL's mission.  Opportunities for interns at INL range from nuclear engineering to cybersecurity and include non-scientific positions in various operations and business disciplines.

Join INL's team and find your exceptional educational experience in a real-world work environment.  INL offers a unique opportunity to learn, collaborate, innovate and conduct research with top researchers and professionals.

The Deliverables:

Interns will spend the first week of their assignment working with their mentor to outline their work scope and to secure resources for a successful internship.  For the next several weeks, the mentor will provide considerable program assistance and guidance to the intern.  In addition to regular activities, interns are invited to attend weekly seminars, tours and community events designed with career development in mind.  Completion of a final project is highly recommended and can be completed through a variety of mediums - a traditional poster, electronic presentation or video.

The Process:

Through this single application, you are considered for all internship projects related to INL High Performance Computing, Modeling and Simulation, and Visualization. Simply complete the application questions which will help us identify what knowledge and experience you already have that may be related to the preferred qualifications for each individual internship project. It is common for applicants to receive consideration for multiple projects at varying times throughout the process. Mentors will make direct contact with applicants who meet their project qualifications to share the specific details of the project. On average, INL plans for approximately 300 internships each year.  Most internships provide flexibility with start and end dates to account for varying university term schedules.  We encourage early applications to increase the number of opportunities available to you.

The Projects:

Internship projects will focus on development of modeling and simulation tools for nuclear technology, renewable energy technology and homeland security programs. Some opportunities are based within our High Performance Computing resources and our Applied Visualization Laboratory with a focus on Computer Assisted Virtual Environment. Many opportunities are available developing modeling applications for use in our MOOSE Simulation Environment. Some projects interns have participated in recently include:

--Computational radiation transport, irradiation damage, fluid dynamics, corrosion, nuclear fuel performance, reactor physics, structural dynamics, and modern software design are preferred. The work involves building and/or running applications using the INL's MOOSE HPC development and runtime framework or running lower length scale (atomistic) simulations to obtain parameterizations for larger length scale applications. Applications include RELAP7 (reactor systems analysis), Rattlesnake (radiation transport), BISON (nuclear fuels performance), Marmot (microscale materials), MAMMOTH (reactor physics), Grizzly (structural mechanics), and Bighorn (two-phase conjugate heat transfer).

For the lower length scale work we use LAMMPS, SPPARKS, and VASP. Students wishing to develop software that are unfamiliar with C++ will be required to take a C++ programming class during their internship at INL. Students may also be involved in computational analysis of the Advanced Test Reactor (ATR) and TREAT, the Transient Reactor Test facility.

--Students interested in computational radiation transport, reactor physics and coupled multiphysics are desired. The work involves running applications using the INL's MOOSE HPC development and runtime framework. Applications include Rattlesnake (radiation transport), BISON (nuclear fuels performance), and MAMMOTH (reactor physics). Students may also be involved in computational analysis of the Advanced Test Reactor (ATR) and TREAT, the Transient Reactor Test facility. Students will publicly present and submit a formal report summarizing their intern efforts. The intern will perform work supporting Rattlesnake, the MOOSE based radiation transport application for multiphysics simulations at INL, by developing a 3D mesh for ATR and performing Rattlesnake and MAMMOTH simulations of the core. The student will become familiar with Python to automate the mesh building process.

--The student will develop finite element models to study the 3D behavior of hydrogen in nuclear fuel cladding. The student would support formal report and technical paper preparation.

--Development of the BISON Fuel Performance Code. The applicant should have a strong background in finite element analysis, C++ code and solid mechanics. While at INL the student will use the skills mentioned to assist in high impact modeling problems such as loss of coolant accidents and pellet cladding mechanical interaction.

--Develop a methods for coupling the deterministic core analysis code PHISICS with a Monte Carlo analysis code (SEPRENT). The work will also support research into hybrid neutron transport methods useful for high temperature reactor research.

--Support the Applied Visualization Laboratory. The candidate should be proficient in one of the following programming languages: C, C++, Java, C#, or Python. The student will learn advanced software engineering and visualization skills, as well as, data analytics for the use in scientific workflows.

Completion of classes in computer graphics, numerical analysis, and data structures is desired. The student will develop visualization and analytic tools for researchers and scientists at the laboratory. The student may also assist in the development of advanced storage, data science, and visualization techniques. The student would support formal report preparation.

Required Qualifications:
All Internship Candidates Must:
  • Have the ability to pass a background check
  • Possess a minimum overall 3.0 Grade Point Average (GPA)
  • Complete this application, which is used to place students based on their academic interests, coursework, knowledge and communication skills
  • Enrolled full time student status at an accredited college or university (undergraduate, graduate, PhD).
Note:  Many INL community college interns are hired through the U.S. Department of Energy's Community College Internship Program. We recommend you also apply to DOE's Internship Program at http://science.energy.gov/wdts/cci/
 
Helpful Tips to Prepare You for Your INL Internship Application:
  1. Current resume or Curriculum Vitae (CV)
  2. Unofficial Transcripts (include current and completed degree programs)
  3. Current class schedule and number of credits
Recommendations:
  • Work with your career center to develop a resume or CV that is functional (this is your opportunity for a first impression)
  • Review the INL website and learn more about our business and research programs and how they could enrich your degree plan https://www.inl.gov/
  • Ask your professors if they have collaborated on INL research programs and seek their permission to list them as a reference
  • Review the INL Academic Partnerships web site for valuable information on our internship programs  https://www.inl.gov/inl-initiatives/education/
Internship Programs Specialists: 
 Ali Josephson (ali.josephson@inl.gov)         Brian Rucks (brian.rucks@inl.gov)
Delisa Rogers (delisa.rogers@inl.gov)          Myken Johnson (myken.johnson@inl.gov)      Thomas Steele (thomas.steele@inl.gov)
 
Equal Employment Opportunity
 
Idaho National Laboratory (INL) is an Equal Employment Opportunity (EEO) employer.  It is the policy of INL to provide equal employment opportunities to all qualified applicants without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, age, protected veteran or disabled status, or genetic information.
 
 
 
 
 
 

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