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Computational Materials Science information

What is computational materials science?

Computational materials science is a field that uses computer-based simulations and modeling to understand, predict, and design the properties and behaviors of materials. Researchers use mathematical models, algorithms, and high-performance computing to study materials at the atomic, molecular, or macroscopic level. This approach allows scientists to accelerate the discovery of new materials, optimize existing ones, and investigate phenomena that may be difficult or expensive to study experimentally.

What are computational materials science jobs?

Jobs in computational materials science include academic and research positions in university settings. You can also find positions in the manufacturing industry. As a research scientist in computational materials science, your duties are to develop hypotheses and test them using computational modeling software and a variety of investigatory tools, such as Monte Carlo algorithms, density function theory, phase field models, and finite element methods. Your responsibilities include gathering data, testing modeling software, collaborating with other researchers to develop tools that aid them in their research, and analyzing data to write reports, journal articles, or presentations for conferences.

What are the key skills and qualifications needed to thrive as a computational materials scientist, and why are they important?

To thrive as a Computational Materials Scientist, you need a solid background in materials science, physics, or chemistry, often with a graduate degree and experience in scientific computing. Proficiency with simulation software (such as VASP, LAMMPS, or Quantum ESPRESSO), programming languages (like Python, C++, or Fortran), and familiarity with high-performance computing systems is typically required. Critical thinking, problem-solving abilities, and effective collaboration and communication skills set outstanding candidates apart. These competencies are crucial for designing, executing, and interpreting complex simulations and for translating computational insights into real-world materials innovations.

What are some common challenges faced by professionals in computational materials science, and how can they be addressed?

Professionals in Computational Materials Science often encounter challenges such as dealing with large datasets, managing the complexity of multi-scale simulations, and ensuring the accuracy of computational models. Addressing these challenges typically involves staying updated on the latest simulation software, collaborating closely with experimental teams to validate results, and developing strong programming and data analysis skills. Effective communication and interdisciplinary teamwork are also key, as projects often require input from chemists, physicists, and engineers to achieve successful outcomes.

What is the difference between Computational Materials Science vs Materials Engineer?

AspectComputational Materials ScienceMaterials Engineer
Required CredentialsTypically requires a PhD or Master's in materials science, physics, or chemistryBachelor's or Master's in materials engineering or related field
Work EnvironmentResearch labs, universities, or R&D departments focusing on simulations and modelingManufacturing plants, design offices, or product development teams
Industry UsagePrimarily in research, academia, and advanced R&D projectsProduction, quality control, and product development in manufacturing industries
Common Search/ComparisonYesYes

Computational Materials Science focuses on using computer simulations and modeling to understand and predict material behavior, often requiring advanced degrees. Materials Engineers work on designing, testing, and improving materials in practical applications, usually with a bachelor's or master's degree. While both roles are integral to materials development, Computational Materials Science is more research-oriented, whereas Materials Engineering emphasizes application and production.

More about Computational Materials Science jobs

What are the most commonly searched types of Computational Materials Science jobs in California?

The most popular types of Computational Materials Science jobs in California are:

What are popular job titles related to Computational Materials Science jobs in California?

For Computational Materials Science jobs in California, the most frequently searched job titles are:

What job categories do people searching Computational Materials Science jobs in California look for?

The top searched job categories for Computational Materials Science jobs in California are:

What cities in California are hiring for Computational Materials Science jobs?

Cities in California with the most Computational Materials Science job openings:

Computational Materials Science jobs near you
Infographic showing various Computational Materials Science job openings in California as of August 2026, with employment types broken down into 1% As Needed, 81% Full Time, 14% Part Time, 1% Temporary, 2% Contract, and 1% Nights. Highlights an 92% Physical, 2% Hybrid, and 6% Remote job distribution.

Materials Science Division Undergraduate Intern - Fall 2026

LLNL

Livermore, CA • On-site

Internship

Retirement

Re-posted 20 days ago

Job description

Company Description

Join us and make YOUR mark on the World!

Lawrence Livermore National Laboratory (LLNL) has turned bold ideas into world-changing impact advancing science and technology to strengthen U.S. security and promote global stability. 

Our mission spans four critical national security areas nuclear deterrence, threat preparedness, energy security, and multi-domain defense empowering teams to take on the toughest challenges of today and tomorrow. With a culture built on innovation and operational excellence, LLNL is a place where your expertise can make a real impact.

    Job Description

    We have multiple openings for undergraduate students to engage in practical research experience to further their educational goals. Opportunities include conducting research in the following scientific fields: organic/inorganic synthesis, analytical, computational, materials characterization, actinide materials, optical materials science; electrochemistry; materials chemistry and physics; computational chemistry and materials science; nanoscale materials synthesis and characterization and metallurgy. These positions are in the Materials Science Division and part of the Materials and Chemistry Institute.

    You will

    • Work with scientists on projects involving hands-on work in a laboratory, computation, or data analysis.
    • Participate in research under close supervision in assigned area.
    • Gather and analyze the data or information in support of scientific research.
    • Presenting work through presentations.
    • Perform other duties as assigned.
    Qualifications
    • Must be eligible to access the Laboratory in compliance with Section 3112 of the National Defense Authorization Act (NDAA).  See Additional Information section below for details.
    • Must be a continuing college or university student in good standing at an accredited institution pursuing an undergraduate degree in chemistry, materials sciences, computational chemistry, or related field.
    • Ability to apply basic engineering, scientific, or physics principles to solve technical problems.
    • Demonstrated effective communication skills.
    • Ability to present and communicate concepts and ideas.
    • Experience working with personal computers and familiarity with Word, Excel and PowerPoint.
    • Ability to work in a team environment.

    Qualifications We Desire

    • Knowledge of chemistry and materials.
    • GPA of 3.0 or above.
    Additional Information

    All your information will be kept confidential according to EEO guidelines.

    Why Lawrence Livermore National Laboratory?

    • Included in 2026 Best Places to Work by Glassdoor!
    • Holiday Pay
    • Sick leave accrual
    • Individual 401(k) contributions
    • Our values - visit https://www.llnl.gov/inclusion/our-values 

    Security Clearance

    None required.  However, if your assignment is longer than 179 days cumulatively within a calendar year, you must go through the Personal Identity Verification process.  This process includes completing an online background investigation form and receiving approval of the background check.  

    National Defense Authorization Act (NDAA)

    The 2025 National Defense Authorization Act (NDAA), Section 3112, generally prohibits citizens of China, Russia, Iran and North Korea without dual US citizenship or legal permanent residence from accessing specific non-public areas of national security or nuclear weapons facilities.  The restrictions of NDAA Section 3112 apply to this position.  To be qualified for this position, Candidates must be eligible to access the Laboratory in compliance with Section 3112.

    Pre-Employment Drug Test

    External applicant(s) selected for this position must pass a post-offer, pre-employment drug test. This includes testing for use of marijuana as Federal Law applies to us as a Federal Contractor.

    Wireless and Medical Devices

    Per the Department of Energy (DOE), Lawrence Livermore National Laboratory must meet certain restrictions with the use and/or possession of mobile devices in Limited Areas. Depending on your job duties, you may be required to work in a Limited Area where you are not permitted to have a personal and/or laboratory mobile device in your possession.  This includes, but not limited to cell phones, tablets, fitness devices, wireless headphones, and other Bluetooth/wireless enabled devices.  

    If you use a medical device, which pairs with a mobile device, you must still follow the rules concerning the mobile device in individual sections within Limited Areas.  Sensitive Compartmented Information Facilities require separate approval. Hearing aids without wireless capabilities or wireless that has been disabled are allowed in Limited Areas, Secure Space and Transit/Buffer Space within buildings.

    How to identify fake job advertisements

    Please be aware of recruitment scams where people or entities are misusing the name of Lawrence Livermore National Laboratory (LLNL) to post fake job advertisements. LLNL never extends an offer without a personal interview and will never charge a fee for joining our company. All current job openings are displayed on the Career Page under "Find Your Job" of our website. If you have encountered a job posting or have been approached with a job offer that you suspect may be fraudulent, we strongly recommend you do not respond.

    To learn more about recruitment scams: https://www.llnl.gov/sites/www/files/2023-05/LLNL-Job-Fraud-Statement-Updated-4.26.23.pdf

    Equal Employment Opportunity

    We are an equal opportunity employer that is committed to providing all with a work environment free of discrimination and harassment. All qualified applicants will receive consideration for employment without regard to race, color, religion, marital status, national origin, ancestry, sex, sexual orientation, gender identity, disability, medical condition, pregnancy, protected veteran status, age, citizenship, or any other characteristic protected by applicable laws.

    Reasonable Accommodation

    Our goal is to create an accessible and inclusive experience for all candidates applying and interviewing at the Laboratory.  If you need a reasonable accommodation during the application or the recruiting process, please use our online form to submit a request. 

    California Privacy Notice

    The California Consumer Privacy Act (CCPA) grants privacy rights to all California residents. The law also entitles job applicants, employees, and non-employee workers to be notified of what personal information LLNL collects and for what purpose. The Employee Privacy Notice can be accessed here.

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