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Computational Materials Scientist

Woburn, MA · On-site +1

$180K - $200K/yr

This powerful combination of "AI for science" and material engineering enables batteries that can ... As a Computational Materials Scientist, you will be a core data-driven modeler responsible for ...

Kaiser Aluminum

Metallurgical Engineer

Spokane, WA · On-site

$85K - $150K/yr

MS degree in Data Science, or Computational Material Science, or Statistics, or Material Science or Mechanical Engineering is required. A PhD is preferred. * Excellent experience in statistical ...

Kaiser Aluminium

Metallurgical Engineer

Spokane, WA · On-site

$85K - $150K/yr

MS degree in Data Science, or Computational Material Science, or Statistics, or Material Science or Mechanical Engineering is required. A PhD is preferred. * Excellent experience in statistical ...

Mat3ra

Computational Materials Scientist

Walnut Creek, CA · On-site +1

$90K - $140K/yr

Overview We look for computational materials scientists excited about bridging the gap between ... science to help us develop a software framework for designing and discovering new advanced ...

Kaiser Aluminum

Metallurgical Engineer

Spokane, WA

$85K - $150K/yr

MS degree in Data Science, or Computational Material Science, or Statistics, or Material Science or Mechanical Engineering is required. A PhD is preferred. * Excellent experience in statistical ...

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$77.4K

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How much do computational material science jobs pay per year?

As of Aug 9, 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?

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 computational material science?

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 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:
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Computational Material Science jobs near you
Infographic showing various Computational Material Science job openings in the United States as of August 2026, with employment types broken down into 1% Internship, 1% As Needed, 72% Full Time, 23% Part Time, and 3% Contract. Highlights an 76% Physical, 3% Hybrid, and 21% Remote job distribution, with an average salary of $77,385 per year, or $37.2 per hour.

Computational Scientist

Idaho National Laboratory

Idaho Falls, ID • On-site

Full-time

Medical, Dental, Vision, Retirement, PTO

Posted 19 days ago

Idaho National Laboratory rating

8.8

Company rating: 8.8 out of 10

Based on 16 frontline employees who took The Breakroom Quiz

16th of 120 rated laboratories

Job description


Join us as a Computational Scientist to support Idaho National Lab's partnership with DOE's Genesis Mission in a historic national initiative to build the world's most powerful scientific AI platform. By integrating supercomputers, AI systems, and quantum technologies, Genesis aims to double the productivity and impact of American scientific research within a decade.
Essential Job Functions and Responsibilities:
  • Collaborate with interdisciplinary teams across DOE National Labs, academia, and industry to advance AI-driven scientific discovery.
  • Skills in one or more of the following areas are necessary: h and p adaptation, parallel computing, non-linear solvers, pre-conditioning, discontinuous Galerkin methods, and the development of complex scientific software for the solution of partial differential equations.
  • Develop, implement, and optimize AI models, workflows, and computational tools for research in energy, materials, quantum science, and national security.
    Leverage DOE's high-performance computing infrastructure and unique datasets to accelerate R&D workflows.
    Participate in the Genesis Mission Consortium, contributing to working groups focused on AI model development, data integration, and cloud infrastructure.
  • Excellent verbal and written communication skills as extensive documentation of work is required, which includes authorship of technical reports, user's manuals, and research papers for refereed journals and proceedings.
  • Technical leadership for providing direction to national DOE programs.
  • Knowledge of one or more of the following technical areas: computational science, modeling, simulation, high-performance computing, scientific software engineering, finite element methods and analysis, fluid mechanics, nuclear science (including nuclear physics, simulation of nuclear fuel behavior, stochastic and deterministic reactor physics, core design), computational material science, phase field methods, molecular dynamics, crystal plasticity, thermo-mechanics, nonlinear solid mechanics, structural dynamics, heat transfer, and multi-physics coupling.
  • Knowledge of engineering software development processes and proficiency with related tools.
  • Ability to coordinate and execute project/program activities relative to work package scope, deliverables, and milestones.
  • Accept input and coaching from mentors and provide input in a constructive manner to others while maintaining a positive and professional relationship with all, even while under budget and deadline pressures.
  • Execute research in assigned technical subject areas.
  • Ability to provide imaginative, thorough, and practical solutions to a wide range of complex, ambiguous, and/or difficult computing problems.
  • Ability to articulate and advocate business cases in support of technical projects.

Required:
  • Level 1: Bachelor of Science degree in nuclear science, materials science, computational engineering, computational applied mechanics, computer science, engineering, physics, mathematics, or another similar degree and 0 years of relevant experience.
  • Level 2: Bachelor of Science degree in nuclear science, materials science, computational engineering, computational applied mechanics, computer science, engineering, physics, mathematics, or another similar degree and 2 years of relevant experience; or an advanced degree in nuclear science, materials science, computational engineering, computational applied mechanics, computer science, engineering, physics, mathematics, or another similar degree and 0 years of relevant experience.
  • Proficiency in C++, Python, and object-oriented programming languages, finite-element methods, advanced numerical methods for nonlinear analysis, and the development of complex engineering analysis software.
  • This position is subject to export control restrictions per the Department of Energy. For this reason, you must be either a US Citizen or a US Green Card holder to qualify for the job.

The ideal candidate will possess:
  • Advanced degree in nuclear science, materials science, computational engineering, computational applied mechanics, computer science, engineering, physics, mathematics, or another similar degree.
  • Demonstrated experience in providing leadership, strategic and tactical planning, and effective execution of large, complex, and technically challenging programs requiring multidisciplinary integration across multiple organizations.
  • Relevant research accomplishments published in peer-reviewed scientific literature.
  • Experience in the development of advanced mathematical software.
  • Experience in software verification & validation.
  • Strong analytical skills with proficiency in theory and application of computational science principles.
  • Demonstrated experience in applied mathematics, statistics, machine learning, artificial intelligence, or data science.
  • Experience writing proposals.

Physical Requirements:
While performing the duties of this classification, the employee is frequently required to stand, walk, sit, stoop, kneel, bend. The job requires hand/finger dexterity to keyboard or type, handle materials, manipulate tools, and reach with hands and arms. The job requires operation of job-related equipment. The employee must occasionally lift and/or move up to 25 pounds. Sufficient visual acuity and hearing capacity to perform the essential functions and interact with people is required. Reasonable accommodations may be made to enable individuals with disabilities to perform the essential functions.
Job Information:
Idaho National Laboratory is hiring a Computational Scientist to work on our Computational Frameworks team. Our team works a 9x80 schedule located out of our REC facility, or on site in our Salt Lake City facility with every other Friday off.
  • The pay range for this position is: Level 1 ($66,504 - $136,356) / Level 2 ($79,344 - $162,732). At Idaho National Laboratory compensation decisions are determined using factors such as education, relevant experience, and other credentials.
  • Multi-Level: This is a multi-level posting and you will be placed at the appropriate level dependent on depth and breadth of proven experience and skills.

About Us
Benefits and Relocation
  • Medical, Dental, Vision, and Flexible Spending Accounts
  • 401(k) with a 4.2% employer contribution and up to 4.8% match (regular positions) or self-contribute access (postdoctoral positions)
  • Paid time off (personal leave)
  • Employee Education Program (tuition assistance for eligible positions)
  • Comprehensive Relocation Package
  • Benefit eligibility subject to multiple factors, including employment status and position classification.

At this time, BEA will not sponsor any H1-B visas obtained outside of the United States of America (U.S.A.), including consular visas.
INL is a science-based, applied engineering national laboratory dedicated to supporting the U.S. Department of Energy's mission in nuclear energy research, science, and national defense. With more than 6,300 scientists, researchers, and support staff, the laboratory works with national and international governments, universities and industry partners to change the world's energy future and secure our nation's critical infrastructure.
INL Mission:
Our mission is to discover, demonstrate and secure innovative nuclear energy solutions, other clean energy options and critical infrastructure.
INL Vision:
Our vision is to change the world's energy future and secure our nation's critical infrastructure.
Selective Service Requirements:
To be eligible for employment at INL males born after December 31, 1959 must have registered with the Selective Service System (SSS). For more information see www.sss.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.
Reasonable Accommodation:
We will ensure that individuals with disabilities are provided reasonable accommodation to participate in the job application or interview process, to perform essential job functions, and to receive other benefits and privileges of employment. Please contact us to request accommodation.
Other Information:
When applying to positions please provide a resume and answer all questions on the following screens. Applicants, who fail to provide a resume or answer the questions, may be deemed ineligible for consideration.
INL does not accept resumes from third party vendors unsolicited.

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About Idaho National Laboratory

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Idaho National Laboratory is a leading multi-disciplinary national laboratory dedicated to supporting the U.S. Department of Energy's missions in nuclear and energy research, science, and national defence. Located in Idaho Falls, ID, US, it operates under the management of Battelle Energy Alliance. Since its inception in 1949, the lab has remained at the forefront of nuclear energy innovations and advancements, providing critical scientific and technological inputs to support national priorities. Guided by its commitment to excellence, innovative research, collaborative partnerships, and integrity, the lab continues to play a vital role in driving America's nuclear and energy future.

Industry

Scientific research and development services

Company size

5,001 - 10,000 Employees

Headquarters location

Idaho Falls, ID, US

Year founded

1949

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