Integrate agentic AI workflows with computational chemistry tools (DFT, MD, Monte Carlo) and HPC ... Collaborate with materials scientists, computational chemists, and ML researchers to translate ...
Integrate agentic AI workflows with computational chemistry tools (DFT, MD, Monte Carlo) and HPC ... Collaborate with materials scientists, computational chemists, and ML researchers to translate ...
Artificial Intelligence and Computer Vision for Materials Postdoctoral Research Associate
Los Alamos, NM · On-site
... DFT, microstructure-property relationships, defect physics, or related modeling approaches). • ... in areas such as Materials Science, Computational Physics, Engineering, or related fields ...
Artificial Intelligence and Computer Vision for Materials Postdoctoral Research Associate
Los Alamos, NM · On-site
... DFT, microstructure-property relationships, defect physics, or related modeling approaches). • ... in areas such as Materials Science, Computational Physics, Engineering, or related fields ...
Postdoctoral Appointee - First-Principles Materials Modeling, Onsite
Albuquerque, NM · On-site
$47K - $64K/yr
Experience with DFT/electronic-structure methods, EOS development, or related material modeling ... The Computational Multiscale Department performs research and development in physics-based ...
Postdoctoral Appointee - First-Principles Materials Modeling, Onsite
Albuquerque, NM · On-site
$47K - $64K/yr
Experience with DFT/electronic-structure methods, EOS development, or related material modeling ... The Computational Multiscale Department performs research and development in physics-based ...
Post Doctoral Associate in the Center for Molecular Magnetic Quantum Materials (M2QM)
Gainesville, FL · On-site
$48K - $58K/yr
... computational understanding of their many-body quantum behavior. The fundamental science of the ... Experience in DFT and beyond DFT methods, high-level quantum chemistry, machine learning, high ...
Post Doctoral Associate in the Center for Molecular Magnetic Quantum Materials (M2QM)
Gainesville, FL · On-site
$48K - $58K/yr
... computational understanding of their many-body quantum behavior. The fundamental science of the ... Experience in DFT and beyond DFT methods, high-level quantum chemistry, machine learning, high ...
A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics ... Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K ...
A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics ... Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K ...
Postdoctoral Appointee - Building Agentic AI Platform for X-ray Science
Lemont, IL · On-site
$72K - $121K/yr
A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics ... Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K ...
Postdoctoral Appointee - Building Agentic AI Platform for X-ray Science
Lemont, IL · On-site
$72K - $121K/yr
A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics ... Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K ...
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
... predictive computational tools that bridge atomistic mechanisms and experimentally observable ... Experience with first-principles electronic structure methods, including DFT and/or TD-DFT.
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
... predictive computational tools that bridge atomistic mechanisms and experimentally observable ... Experience with first-principles electronic structure methods, including DFT and/or TD-DFT.
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
... predictive computational tools that bridge atomistic mechanisms and experimentally observable ... Experience with first-principles electronic structure methods, including DFT and/or TD-DFT.
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling
Los Alamos, NM · On-site
... predictive computational tools that bridge atomistic mechanisms and experimentally observable ... Experience with first-principles electronic structure methods, including DFT and/or TD-DFT.
Postdoctoral Scholar, Physics
Orlando, FL · On-site
The Computational Catalysis Group, led by Prof. Shyam Kattel at the University of Central Florida ... D. in Physics, Materials Science, Chemistry, Chemical Engineering or related field is required.
Postdoctoral Scholar, Physics
Orlando, FL · On-site
The Computational Catalysis Group, led by Prof. Shyam Kattel at the University of Central Florida ... D. in Physics, Materials Science, Chemistry, Chemical Engineering or related field is required.
The Computational Catalysis Group, led by Prof. Shyam Kattel at the University of Central Florida ... D. in Physics, Materials Science, Chemistry, Chemical Engineering or related field is required.
The Computational Catalysis Group, led by Prof. Shyam Kattel at the University of Central Florida ... D. in Physics, Materials Science, Chemistry, Chemical Engineering or related field is required.
... materials systems, integrating results with DFT reference data to ensure physical accuracy and ... computational workflows, code usage, and best practices for reproducible research, while ...
... materials systems, integrating results with DFT reference data to ensure physical accuracy and ... computational workflows, code usage, and best practices for reproducible research, while ...
Artificial Intelligence and Computer Vision for Materials Postdoctoral Research Associate
Los Alamos, NM · On-site
Materials modeling/atomistic simulation experience relevant to mechanics (e.g., MD/DFT ... A STEM PhD in areas such as Materials Science, Computational Physics, Engineering, or related ...
Artificial Intelligence and Computer Vision for Materials Postdoctoral Research Associate
Los Alamos, NM · On-site
Materials modeling/atomistic simulation experience relevant to mechanics (e.g., MD/DFT ... A STEM PhD in areas such as Materials Science, Computational Physics, Engineering, or related ...
Artificial Intelligence and Computer Vision for Materials Postdoctoral Research Associate
Los Alamos, NM · On-site
Materials modeling/atomistic simulation experience relevant to mechanics (e.g., MD/DFT ... A STEM PhD in areas such as Materials Science, Computational Physics, Engineering, or related ...
Artificial Intelligence and Computer Vision for Materials Postdoctoral Research Associate
Los Alamos, NM · On-site
Materials modeling/atomistic simulation experience relevant to mechanics (e.g., MD/DFT ... A STEM PhD in areas such as Materials Science, Computational Physics, Engineering, or related ...
Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI
Lemont, IL · On-site
$72K - $121K/yr
... DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with ... Develop mesoscale and/or macroscale computational models for battery materials and processes
Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI
Lemont, IL · On-site
$72K - $121K/yr
... DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with ... Develop mesoscale and/or macroscale computational models for battery materials and processes
Retrosynthesis Researcher, Machine Learning
New York, NY · On-site
$120K - $145K/yr
... materials. Schrodinger has pioneered a physics-based software platform that enables discovery of ... As a member of our Machine Learning team, you'll work at the forefront of computational chemistry ...
Retrosynthesis Researcher, Machine Learning
New York, NY · On-site
$120K - $145K/yr
... materials. Schrodinger has pioneered a physics-based software platform that enables discovery of ... As a member of our Machine Learning team, you'll work at the forefront of computational chemistry ...
Retrosynthesis Researcher, Machine Learning
New York, NY · On-site
$120K - $145K/yr
... materials. Schrödinger has pioneered a physics-based software platform that enables discovery of ... As a member of our Machine Learning team, you'll work at the forefront of computational chemistry ...
Retrosynthesis Researcher, Machine Learning
New York, NY · On-site
$120K - $145K/yr
... materials. Schrödinger has pioneered a physics-based software platform that enables discovery of ... As a member of our Machine Learning team, you'll work at the forefront of computational chemistry ...
Manager of Research Science
Durham, NC · On-site
Expertise in computational modeling of materials systems such as DFT and finite element model Multiphysics simulation This role may require additional duties and/or assignments as designated by ...
Manager of Research Science
Durham, NC · On-site
Expertise in computational modeling of materials systems such as DFT and finite element model Multiphysics simulation This role may require additional duties and/or assignments as designated by ...
Manager of Research Science
Durham, NC · On-site
Expertise in computational modeling of materials systems such as DFT and finite element model Multiphysics simulation This role may require additional duties and/or assignments as designated by ...
Manager of Research Science
Durham, NC · On-site
Expertise in computational modeling of materials systems such as DFT and finite element model Multiphysics simulation This role may require additional duties and/or assignments as designated by ...
Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI
Lemont, IL · On-site
$72K - $121K/yr
... DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with ... Develop mesoscale and/or macroscale computational models for battery materials and processes
Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI
Lemont, IL · On-site
$72K - $121K/yr
... DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with ... Develop mesoscale and/or macroscale computational models for battery materials and processes
Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI
Lumberton, NC · On-site
$72K - $121K/yr
... DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with ... Develop mesoscale and/or macroscale computational models for battery materials and processes
Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI
Lumberton, NC · On-site
$72K - $121K/yr
... DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with ... Develop mesoscale and/or macroscale computational models for battery materials and processes
Computational Materials Dft information
See salary details
$11.06 - $12.52
14% of jobs
$13.33 is the 25th percentile. Wages below this are outliers.
$12.52 - $13.99
20% of jobs
The median wage is $15.21 / hr.
$13.99 - $15.45
19% of jobs
$15.45 - $16.91
14% of jobs
$17.60 is the 75th percentile. Wages above this are outliers.
$16.91 - $18.38
17% of jobs
$18.38 - $19.84
4% of jobs
$19.84 - $21.31
3% of jobs
$21.31 - $22.77
0% of jobs
$22.77 - $24.24
0% of jobs
$24.24 - $25.70
4% of jobs
$25.70 - $27.16
4% of jobs
$11
$16
$27
How much do computational materials dft jobs pay per hour?
As of Aug 12, 2026, the average hourly pay for computational materials dft in the United States is $16.76, according to ZipRecruiter salary data. Most workers in this role earn between $13.22 and $17.55 per hour, depending on experience, location, and employer.
What are some common challenges faced by computational materials DFT researchers when collaborating with experimental teams?
Computational Materials DFT researchers often collaborate closely with experimental scientists to validate and interpret simulation results. A common challenge is effectively communicating complex theoretical concepts and computational limitations to non-specialists, which is crucial for aligning expectations and designing complementary experiments. Additionally, discrepancies between simulated and experimental data can arise due to idealized computational models or limitations in available material parameters, requiring proactive troubleshooting and iterative collaboration. Building strong interdisciplinary relationships and maintaining open channels of communication are key to overcoming these challenges.
What is the difference between Computational Materials Dft vs Computational Materials Scientist?
| Aspect | Computational Materials Dft | Computational Materials Scientist |
|---|---|---|
| Credentials | Typically requires a PhD in materials science, physics, or chemistry with expertise in DFT methods | Requires a PhD or master's in similar fields with broader computational modeling skills |
| Work Environment | Primarily research-focused, often in academia or R&D labs, using DFT software | Research and development across industries, applying various computational techniques including DFT |
| Industry Usage | Used for detailed electronic structure calculations of materials | Applied for material design, simulation, and analysis across multiple sectors |
Computational Materials Dft specialists focus on electronic structure calculations using DFT, while Computational Materials Scientists have broader roles involving multiple computational methods for material research and development.
What is a computational materials DFT job?
Computational Materials DFT jobs involve using Density Functional Theory (DFT) and related computational methods to study and predict the properties of materials at the atomic and molecular level. Scientists and engineers in these roles use computer simulations to understand material behavior, design new materials, and optimize existing ones for applications in fields such as electronics, energy, and nanotechnology. These jobs typically require strong backgrounds in materials science, physics, chemistry, and programming, as well as experience with specialized simulation software.
What are the key skills and qualifications needed to thrive as a computational materials DFT scientist?
To thrive as a Computational Materials DFT Scientist, you need a solid background in physics, chemistry, or materials science, with advanced knowledge of quantum mechanics and DFT principles, often supported by a graduate degree. Experience with computational tools like VASP, Quantum ESPRESSO, or CASTEP, as well as proficiency in programming languages such as Python or Fortran, is typically required. Strong analytical thinking, problem-solving abilities, and effective communication skills help you interpret results and collaborate with interdisciplinary teams. Mastery of these skills enables accurate simulations, insightful data analysis, and impactful contributions to materials research and development.
More about Computational Materials Dft jobs
What cities are hiring for Computational Materials Dft jobs? Cities with the most Computational Materials Dft job openings:
What states have the most Computational Materials Dft jobs? States with the most job openings for Computational Materials Dft jobs include:
What job categories do people searching Computational Materials Dft jobs look for? The top searched job categories for Computational Materials Dft jobs are:
$184K/yr
Full-time
Re-posted 13 days ago
Meta rating
7.8
Based on 45 frontline employees who took The Breakroom Quiz
135th of 243 rated software companies
Job description
This role sits within Meta's Reality Labs Research, in the Material and Systems Innovation team, which develops advanced materials for two of Meta's most ambitious hardware frontiers: lightweight, all-day wearable AR glasses and next-generation sensing and actuating materials for robotics. The AI Specialist will design and build LLM-orchestrated multi-agent systems that autonomously drive materials discovery pipelines — from computational screening and simulation through synthesis and characterization — across both domains. By closing this loop with agentic AI, we aim to compress discovery timelines from years to weeks, directly accelerating Meta's ability to ship breakthrough AR/VR and robotics hardware. This position bridges two of Meta's highest-priority investment areas — frontier AI and the physical systems underpinning the metaverse and embodied intelligence — and will contribute both production systems and published research at top-tier venues.
AI Research Scientist — Agentic AI for Materials Discovery Responsibilities:
Minimum Qualifications:
Preferred Qualifications:
About Meta:
Meta builds technologies that help people connect, find communities, and grow businesses. When Facebook launched in 2004, it changed the way people connect. Apps like Messenger, Instagram and WhatsApp further empowered billions around the world. Now, Meta is moving beyond 2D screens toward immersive experiences like augmented and virtual reality to help build the next evolution in social technology. People who choose to build their careers by building with us at Meta help shape a future that will take us beyond what digital connection makes possible today—beyond the constraints of screens, the limits of distance, and even the rules of physics.
AI Research Scientist — Agentic AI for Materials Discovery Responsibilities:
- Design, implement, and optimize LLM-orchestrated multi-agent systems for autonomous materials discovery pipelines
- Build specialized AI sub-agents that operate within a closed-loop discovery framework
- Integrate agentic AI workflows with computational chemistry tools (DFT, MD, Monte Carlo) and HPC infrastructure
- Develop and fine-tune retrieval-augmented generation (RAG) systems over scientific literature corpora for real-time knowledge synthesis
- Collaborate with materials scientists, computational chemists, and ML researchers to translate domain workflows into autonomous agent architectures
- Evaluate and benchmark agent performance on materials discovery tasks — measuring accuracy, throughput, and synthetic viability of generated candidates
- Contribute to open-source tooling and publish research at top-tier venues (NeurIPS, ICML, ICLR, or domain journals)
Minimum Qualifications:
- Bachelor's degree in Computer Science, Computer Engineering, relevant technical field, or equivalent practical experience
- PhD in AI, Computer Science, Computational Chemistry, Materials Science, or related field
- 2+ years of experience with large language models, prompt engineering, or agentic AI frameworks (e.g., React, tool-use agents, multi-agent orchestration)
- Demonstrated programming skills in Python and experience with ML frameworks (PyTorch, JAX, or similar)
- Demonstrated experience in building end-to-end AI systems that integrate external tools and APIs
- Familiarity with at least one domain: computational chemistry, molecular simulation, or materials informatics
Preferred Qualifications:
- Experience building multi-agent or LLM-orchestrated systems for scientific applications
- Familiarity with atomistic simulation tools (VASP, Gaussian, LAMMPS, ASE) or cheminformatics libraries
- Publications at peer-reviewed ML or domain conferences
- Experience with retrieval-augmented generation, knowledge graphs, or scientific literature mining
- Understanding of crystal structure prediction, molecular dynamics, or quantum chemistry workflows
- Experience with HPC job orchestration
About Meta:
Meta builds technologies that help people connect, find communities, and grow businesses. When Facebook launched in 2004, it changed the way people connect. Apps like Messenger, Instagram and WhatsApp further empowered billions around the world. Now, Meta is moving beyond 2D screens toward immersive experiences like augmented and virtual reality to help build the next evolution in social technology. People who choose to build their careers by building with us at Meta help shape a future that will take us beyond what digital connection makes possible today—beyond the constraints of screens, the limits of distance, and even the rules of physics.
Meta is proud to be an Equal Employment Opportunity and Affirmative Action employer. We do not discriminate based upon race, religion, color, national origin, sex (including pregnancy, childbirth, or related medical conditions), sexual orientation, gender, gender identity, gender expression, transgender status, sexual stereotypes, age, status as a protected veteran, status as an individual with a disability, or other applicable legally protected characteristics. We also consider qualified applicants with criminal histories, consistent with applicable federal, state and local law. Meta participates in the E-Verify program in certain locations, as required by law. Please note that Meta may leverage artificial intelligence and machine learning technologies in connection with applications for employment.
Meta is committed to providing reasonable accommodations for candidates with disabilities in our recruiting process. If you need any assistance or accommodations due to a disability, please let us know at accommodations-ext@meta.com.
$184,000/year to $257,000/year + bonus + equity + benefits
Individual compensation is determined by skills, qualifications, experience, and location. Compensation details listed in this posting reflect the base hourly rate, monthly rate, or annual salary only, and do not include bonus, equity or sales incentives, if applicable. In addition to base compensation, Meta offers benefits. Learn more about benefits at Meta.
Meta is committed to providing reasonable accommodations for candidates with disabilities in our recruiting process. If you need any assistance or accommodations due to a disability, please let us know at accommodations-ext@meta.com.
$184,000/year to $257,000/year + bonus + equity + benefits
Individual compensation is determined by skills, qualifications, experience, and location. Compensation details listed in this posting reflect the base hourly rate, monthly rate, or annual salary only, and do not include bonus, equity or sales incentives, if applicable. In addition to base compensation, Meta offers benefits. Learn more about benefits at Meta.
About Meta
Sourced by ZipRecruiter
Industry
Internet and it, media and telecom and software development
Company size
10,000+ Employees
Headquarters location
Menlo Park, CA, US