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Atomistic Simulations Jobs (NOW HIRING)

You'll work closely with other experts in atomistic simulations and with fabrication, growth, characterization, and device engineering teams in a fast-paced, interdisciplinary environment. This role ...

Atomistic Modeling & Simulation * Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes ...

OR · On-site

$126K - $166K/yr

Familiarity with quantum chemistry, atomistic simulation and AI * Strong technical foundation in GPU computing, CUDA, or parallel programming models * Excellent communication and presentation skills ...

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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 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 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.
Postdoctoral Research Associate in Materials Modeling of Plasticity and Microstructure Evolution

Postdoctoral Research Associate in Materials Modeling of Plasticity and Microstructure Evolution

Los Alamos National Laboratory

Los Alamos, NM • On-site

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Posted 19 days ago


Los Alamos National Laboratory rating

9.2

Company rating: 9.2 out of 10

Based on 32 frontline employees who took The Breakroom Quiz

7th of 103 rated laboratories


Job description

Description
Job Title Postdoctoral Research Associate in Materials Modeling of Plasticity and Microstructure Evolution
Location Los Alamos, NM, US
Organization Name MST-8/Structure/Property Relations
Minimum Salary
Maximum Salary
What You Will Do
The MST-8 Materials Science and Technology group at Los Alamos National Laboratory has exceptional opportunities for postdoc candidates in the field of materials modeling, particularly atomistic and mesoscale modeling of plasticity, deformation twinning, recrystallization, and damage in heterogeneous crystalline metals.
The selected candidate will join the MATEE (Materials Modeling And characTerization under Extreme Environments) team within MST-8. The MATEE team focuses on the development and use of advanced computational mechanics models to predict the effects of extreme and complex environments on both mechanical response and microstructure evolution in materials. Environments considered include high stresses, temperatures, radiation, and corrosion. The MATEE team adopts both hierarchical and integrated multiscale modeling and characterization strategies for mechanical deformation problems.
You should have a strong publication record, an interdisciplinary research philosophy, and the ability to effectively communicate with researchers with varied backgrounds. As a postdoctoral research associate, you will be given the opportunity to publish results in high-impact peer-reviewed journals and present at well-known conferences. The position is for two years, with a third year possible based on performance and funding.
The successful candidate will lead the development and application of multiscale computational models for hexagonal close-packed materials, with emphasis on atomistic modeling, deformation twinning, twin-grain-boundary interactions, microstructure evolution, and recrystallization. The work will focus on linking atomistic and lower-scale mechanisms to mesoscale and continuum descriptions of plastic deformation and microstructure evolution, including the effects of grain boundaries, twin networks, prior microstructure, and texture. The candidate will contribute to atomistic, phase-field, and related modeling approaches to predict deformation twinning, recrystallization, grain-size evolution, and texture-sensitive material response under representative thermomechanical conditions, using reproducible high-performance computing workflows and uncertainty-aware model development.
What You Need
Minimum Job Requirements:
  • Strong knowledge of deformation mechanisms in metals, including dislocation plasticity, deformation twinning, and grain-boundary-mediated deformation.
  • Experience with computational modeling of plasticity, microstructure evolution, or mechanical behavior in crystalline materials.
  • Demonstrated knowledge of metals deformation behavior, microstructure evolution, and microstructure-property relationships.
  • Evidence of peer-reviewed publications in relevant journals.

Desired Qualifications:
  • Experience in atomistic simulations
  • Experience in finite element-based simulations
  • Experience in phase field modeling
  • Experience in Fast Fourier Transform (FFT)-based simulations
  • Experience with hexagonal close-packed metals, zirconium alloys, titanium alloys, magnesium alloys, or related structural materials.
  • Ability to effectively program in C++, Python, or Fortran
  • Ability to adapt to new project requirements and learn new tools as needed

Education: A PhD in nuclear engineering, materials science, physics, or a related engineering discipline completed within the last 5 years or soon to be completed.
Work Location : The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.
Note to Applicants:
Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.
Where You Will Work
Located in beautiful northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. LANL maintains world-class science and engineering programs in support of national interests in energy, information, and national security. To create and foster innovations in science, technology, and engineering, the Lab employs the best and brightest people and provides the environment to deliver system solutions for our country's needs, now and in the future. Los Alamos is situated in the foothills of the beautiful Jemez Mountains in Northern New Mexico and is a 30 minute drive away from Santa Fe.
Our generous benefits package includes:
§ PPO or High Deductible medical insurance with the same large nationwide network
§ Dental and vision insurance
§ Free basic life and disability insurance
§ Paid childbirth and parental leave
§ Award-winning 401(k) (6% matching plus 3.5% annually)
§ Learning opportunities and tuition assistance
§ Flexible schedules and time off (PTO and holidays)
§ Onsite gyms and wellness programs
§ Extensive relocation packages (outside a 50 mile radius)
Additional Details
Directive 206.2 - Employment with Triad requires a favorable decision by NNSA indicating employee is suitable under NNSA Supplemental Directive 206.2 . Please note that this requirement applies only to citizens of the United States. Foreign nationals are subject to a similar requirement under DOE Order 142.3A.
Clearance: Q (Position will be cleared to this level). Selected applicants will be subject to a background investigation conducted by or on behalf of the Federal Government, and must meet eligibility requirements* for access to classified matter. This position requires a Q clearance, and obtaining such clearance requires US Citizenship except in extremely rare circumstances. Dependent upon the position, additional authorization to access classified information may be required, which may or may not be available to dual citizens. Receipt of a Q clearance and additional access authorization ultimately is a decision of the Federal Government and not of Triad.
*Eligibility requirements: To obtain a clearance, an individual must be at least 18 years of age; U.S. citizenship is required except in very limited circumstances. See DOE Order 472.2 for additional information.
New-Employment Drug Test: The Laboratory requires successful applicants to complete a new-employment drug test and maintains a substance abuse policy that includes random drug testing. Although New Mexico and other states have legalized the use of marijuana, use and possession of marijuana remain illegal under federal law. A positive drug test for marijuana will result in termination of employment, even if the use was pre-offer.
Internal Applicants: Regular appointment employees who have served the required period of continuous service in their current position are eligible to apply for posted jobs throughout the Laboratory. If an employee has not served the required period of continuous service, they may only apply for Laboratory jobs with the documented approval of their Division Leader. Please refer to Policy Policy P701 for applicant eligibility requirements.
Equal Opportunity: Los Alamos National Laboratory is an equal opportunity employer. All employment practices are based on qualification and merit, without regard to protected categories such as race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by federal, state, and local laws and regulations. The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process. To request such an accommodation, please send an email to applyhelp@lanl.gov or call (505)-664-6947.
Instructions on How to Activate/Create a LANL Jobs Account:
Follow the instructions below if you have ever had an employee Z number, been a contractor, or received Los Alamos Lab insurance coverage to activate your account:
  • Select the Click Here button if you have been employed with the Lab or received insurance coverage .
  • Please enter only your first and last name and current email address (an email with your validation code will be sent to you) to activate the account currently in our system.
  • Enter your validation code as described in the email you receive and complete the 3-page registration form. Your account is now active, and you can apply for jobs or save to your basket. Important : Enter the validation code within 15 days to activate your account or your account will be deactivated.

Follow the instructions below if you if you have never been employed with the Lab or received insurance coverage to create an account:
  • Select the Register button if you have never been employed with the Lab or received insurance coverage to Create an Account.
  • From here, you will establish an account with username and password.

How to Apply: Login to Your Account to Complete the Application Process
  • Click the Vacancy Name number (in blue) to view any job's details.
  • Click Apply or Add to Basket to apply later. Tip : To apply for a job or save your basket, you must have a LANL jobs account.

If you experience any technical issues, please email applyhelp@lanl.gov for assistance.
Employment Status Full Time
Appointment Type Postdoc
Postdoc

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