1

Computational Material Science Jobs (NOW HIRING)

Your work will contribute to advancements in areas such as materials science, energy, aerospace, or ... Develop custom computational tools and optimize existing codes for high-performance computing (HPC)

... and computational material scientists. * Establish and lead supporting partnerships with ... PhD in metallurgy, metallurgical engineering, materials science/engineering or mechanical ...

... and computational material scientists. * Establish and lead supporting partnerships with ... PhD in metallurgy, metallurgical engineering, materials science/engineering or mechanical ...

... and computational material scientists. * Establish and lead supporting partnerships with ... PhD in metallurgy, metallurgical engineering, materials science/engineering or mechanical ...

next page

Showing results 1-20

Computational Material Science information

See salary details

$22.5K

$77.4K

$154.5K

How much do computational material science jobs pay per year?

As of Jul 21, 2026, the average yearly pay for computational material science in the United States is $77,385.00, according to ZipRecruiter salary data. Most workers in this role earn between $42,000.00 and $101,000.00 per year, depending on experience, location, and employer.

What is a Computational Material Science job?

A Computational Material Science job involves using computer simulations, modeling techniques, and data analysis to study and predict the properties of materials. Professionals in this field leverage methods like density functional theory (DFT), molecular dynamics, and machine learning to design new materials and optimize existing ones for various applications, including electronics, energy, and manufacturing. They often work in academia, research institutions, or industries such as aerospace, semiconductors, and pharmaceuticals. The role requires expertise in materials science, physics, chemistry, and programming, typically using tools like Python, MATLAB, or specialized simulation software.

What are the key skills and qualifications needed to thrive in the Computational Material Science position, and why are they important?

To thrive in Computational Material Science, you need a strong background in materials science, physics, and computational modeling, usually supported by an advanced degree such as a Master's or Ph.D. Proficiency with simulation software (like VASP, LAMMPS, or Quantum ESPRESSO), high-performance computing environments, and programming languages like Python or C++ is often required. Strong analytical thinking, problem-solving ability, and effective teamwork and communication skills help set professionals apart in this field. These skills are essential for designing, analyzing, and optimizing materials using computational techniques, often as part of collaborative, interdisciplinary research teams.

What are some typical daily tasks for a Computational Material Science professional?

Daily tasks for a Computational Material Science professional often include developing and running computer simulations to investigate material properties, analyzing data from these simulations, and collaborating with experimental scientists to compare computational predictions with laboratory results. You may spend significant time programming, writing reports, and presenting your findings to colleagues or industry partners. You'll typically work within a multidisciplinary team, where clear communication and project coordination are crucial. The balance between independent computational work and collaborative meetings helps ensure innovative solutions to complex material challenges.

More about Computational Material Science jobs
What cities are hiring for Computational Material Science jobs? Cities with the most Computational Material Science job openings:
What are the most commonly searched types of Computational Material Science jobs? The most popular types of Computational Material Science jobs are:
What states have the most Computational Material Science jobs? States with the most job openings for Computational Material Science jobs include:
Infographic showing various Computational Material Science job openings in the United States as of July 2026, with employment types broken down into 2% Internship, 71% Full Time, 25% Part Time, 1% Temporary, and 1% Contract. Highlights an 70% Physical, 1% Hybrid, and 29% Remote job distribution, with an average salary of $77,385 per year, or $37.2 per hour.
Computing and Artificial Intelligence (CAI) Division Post Master's Intern

Computing and Artificial Intelligence (CAI) Division Post Master's Intern

Los Alamos National Laboratory

Los Alamos, NM

$13.75 - $18.25/hr

Internship

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 16 days ago


Los Alamos National Laboratory rating

9.2

Company rating: 9.2 out of 10

Based on 33 frontline employees who took The Breakroom Quiz

8th of 105 rated laboratories


Job description

What You Will Do
CAI Division is seeking recent graduates looking for a challenging post graduate internship at the Post-Master's level. As a post graduate intern, you will be provided with a mentor, a challenging project, and an opportunity to present your work and progress to colleagues. The projects will vary depending on your skills and interests and the Laboratory's current needs.
Computing and Artificial Intelligence (CAI) Division is a problem-solving organization that works in four principal LANL mission areas:
  • Nuclear Weapons Program
  • Threat Reduction and Department of Homeland Security programs
  • Basic science and technology research programs
  • Institutional Computing Program
You will work closely with one of four groups within CAI Division. Computational Physics and Methods conduct research in numerical methods and algorithms, physical model development, and software engineering. Information Sciences engages in a wide variety of basic and applied research activities that are directly applicable to core needs. Statistics provides statistical reasoning and rigor for multidisciplinary scientific investigations and the development, application, and communication of cutting-edge statistical sciences research. Applied Computer Science is to be the vanguard for scientific simulations at extreme scale through the co-design of applications, algorithms, and architectures.
What You Need
Minimum Job Requirements:


The successful candidate should have knowledge and experience in an area that is in the technical scope of CAI Division.
  • Computational earth science
  • Numerical analysis
  • Plasma physics
  • Astrophysics
  • Computational physics
  • Computational material science
  • Computational radiation or particle transport
  • Machine Learning
  • Statistics
  • Computer Science
Education/Experience: M.S. Degree from an accredited program in engineering, mathematics, computer science, physics, or related field completed within the past 3 years with a cumulative GPA of at least a 3.2 on a 4.0 scale


Desired Qualifications:
  • Strong leadership skills

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:
  • A resume and current transcript, showing the above requirements, is required
  • Applicants must submit a comprehensive cover letter (2 pages or less) that addresses the job requirements of the position, if applicable the desired skills, and education eligibility.
  • Your letter or resume should provide contact information for 2-4 references who are familiar with your capabilities related to this job.

Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China, the Islamic Republic of Iran, the Democratic People's Republic of 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 Northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. LANL enhances national security by ensuring the safety and reliability of the U.S. nuclear stockpile, developing technologies to reduce threats from weapons of mass destruction, and solving problems related to energy, environment, infrastructure, health, and global security concerns. 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.

No Clearance:
Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.
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 applicable 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 a disability accommodation, email applyhelp@lanl.gov or call (505) 664-6947, opt. 3.
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.

What Los Alamos National Laboratory employees say

Pay

Benefits

Hours and flexibility

Workplace

Get the full story on Breakroom