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Computational Material Science Jobs in California

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 ...

Fuse

Computational Physicist

San Leandro, CA · On-site

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)

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Computational Material Science information

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.

What are the most commonly searched types of Computational Material Science jobs in California? The most popular types of Computational Material Science jobs in California are:
What are popular job titles related to Computational Material Science jobs in California? For Computational Material Science jobs in California, the most frequently searched job titles are:
What job categories do people searching Computational Material Science jobs in California look for? The top searched job categories for Computational Material Science jobs in California are:
What cities in California are hiring for Computational Material Science jobs? Cities in California with the most Computational Material Science job openings:
Computational Material Science jobs near you
Infographic showing various Computational Material Science job openings in California as of July 2026, with employment types broken down into 86% Full Time, 8% Part Time, and 6% Contract. Highlights an 100% In-person job distribution.

Computational Materials Scientist

Mat3ra

Walnut Creek, CA • On-site, Remote

$90K - $140K/yr

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Posted 20 days ago

Job description

Overview

We look for computational materials scientists excited about bridging the gap between materials/chemistry, data science, and computer science to help us develop a software framework for designing and discovering new advanced materials and chemicals.

Work will focus on (1) the application of nanoscale modeling to large sets of materials, surfaces, and reaction pathways with minimal human input, (2) organizing the data produced by the models and experimental validation, (3) establishing artificial intelligence approaches using the data.

Successful candidates will continue into leadership roles as we grow.
This is a full-time permanent position.


Responsibilities
  • software development
  • materials modeling with AI/ML
  • product design and concept development
  • work closely with the engineering team, relay and explain complex concepts

Why Join
  • see the results of your creative work used directly by the world's leading enterprises
  • realize your ambitions and directly define how materials research is done in the future
  • work with top-tier human capital in research, engineering, and venture capital

Requirements

Scientific

  • excellent knowledge of chemistry/materials science (Ph.D. from a tier-1 lab)
  • prior work on advanced electronic structure methods (VASP, Quantum ESPRESSO, Gaussian, NWChem, Siesta, or similar)
  • prior experience with machine learning

Engineering

  • python (advanced)
  • Linux/RedHat/Bash (advanced)
  • MongoDB/JSON (intermediate)
  • message-passing interface / OpenMP (intermediate)
  • other (GPU, TPU) - willing to learn

Other

  • ability to learn and apply new concepts rapidly
  • extreme attention to details

Plus

  • familiarity with AWS EC2, Microsoft Azure
  • familiarity with SaltStack or similar

Benefits

Company Benefits Include

  • Health Care Plan (Medical, Dental & Vision)
  • Retirement Plan (401k, IRA)
  • Life Insurance (Basic, Voluntary & AD&D)
  • Paid Time Off (Vacation, Sick & Public Holidays)
  • Short Term & Long Term Disability
  • Training & Development
  • Work From Home
  • Free Food & Snacks
  • Wellness Resources
  • Stock Option Plan

Compensation

  • $90,000 - $140,000 salary range
  • 0.1 - 0.5% stock options

Apply