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Density Functional Theory Jobs (NOW HIRING)

Worcester Polytech

Post-Doctoral Fellow

Worcester, MA

$45K - $70K/yr

Strong expertise in density functional theory (DFT) * Hands-on experience with VASP * Experience with Linux/HPC environments and parallel computing * Strong programming skills in Python or related ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

KBR, Inc.

Chemistry Researcher

Beavercreek, OH · On-site

Standard Required Qualifications: • BS in Chemistry • 2+ years in environmental investigation and sampling (soil/water/sediment) • Knowledge of Density Functional Theory • Published journal ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

SES

Computational Materials Scientist

Woburn, MA · On-site +1

$180K - $200K/yr

Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes, coatings, and electrodes. * Develop ...

1910

Computational Theoretical Chemist I

Boston, MA

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist II

Boston, MA

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

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How much do density functional theory jobs pay per hour?

As of Jun 21, 2026, the average hourly pay for density functional theory in the United States is $28.85, according to ZipRecruiter salary data. Most workers in this role earn between $20.67 and $28.85 per hour, depending on experience, location, and employer.

What are the typical daily responsibilities of someone working with Density Functional Theory in a research or industry setting?

Professionals specializing in Density Functional Theory commonly spend their days conducting quantum mechanical simulations, running and optimizing DFT calculations, and analyzing large datasets to understand material properties or chemical processes. They often develop or refine computational models, write and debug code, and document their findings in detailed reports or scientific publications. Collaboration is key—you'll frequently interact with experimental scientists, other theorists, and sometimes industry stakeholders to interpret results and guide research directions. This role is intellectually stimulating and highly iterative, with ample opportunities to contribute to cutting-edge discoveries in materials science, chemistry, and nanotechnology.

What are the key skills and qualifications needed to thrive in the Density Functional Theory position, and why are they important?

To thrive in a Density Functional Theory (DFT) research or specialist role, a strong background in physics, chemistry, materials science, or a related field—often supported by a master's or PhD—is essential. Experience with quantum chemistry software (like VASP, Gaussian, or Quantum ESPRESSO), programming languages (such as Python or Fortran), and familiarity with high-performance computing environments are typically required. Strong analytical skills, meticulous attention to detail, and effective communication abilities set top candidates apart. These competencies are vital for accurately modeling complex systems, interpreting computational results, and collaborating on interdisciplinary scientific projects.

What is a Density Functional Theory job?

A Density Functional Theory (DFT) job typically involves using quantum mechanical modeling to study the electronic structure of materials, molecules, or surfaces. Scientists and researchers working in DFT apply computational techniques to predict material properties, chemical reactions, and electronic behaviors. These jobs are common in academia, national labs, and industries such as semiconductors, pharmaceuticals, and energy. Roles often require expertise in physics, chemistry, or materials science, along with proficiency in computational tools like VASP, Quantum ESPRESSO, or Gaussian.

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Density Functional Theory jobs near you
Infographic showing various Density Functional Theory job openings in the United States as of June 2026, with employment types broken down into 7% Internship, and 93% Full Time. Highlights an 100% In-person job distribution, with an average salary of $59,998 per year, or $28.8 per hour.

Materials Analysis Engineer - Computational and Modeling Focus

Vulcan Elements

Durham, NC

Full-time

Posted 16 days ago

Job description

About Vulcan Elements

Vulcan Elements is manufacturing American rare-earth permanent magnets for a secure, resilient future. With a focus on national security and economic resiliency, we serve critical industries such as defense, aerospace, and automotive powering a high-technology future. Vulcan Elements is building a team of ambitious professionals committed to Mission Focus, Technical Excellence and Transparency.

As a Materials Analysis Engineer – Computational and Modeling Focus, you will utilize modeling and computational tools to support the development and optimization of materials and processes for rare-earth permanent magnet manufacturing. You will routinely work as part of cross-functional teams to support R&D and manufacturing operations, applying simulation and analysis techniques to solve complex materials engineering challenges.


Responsibilities
  • Develop and execute computational models and simulations to support materials development and process optimization, including atomic simulations, phase field modeling, density functional theory (DFT), and finite element analysis (FEA).
  • Apply materials and process modeling techniques to evaluate and improve manufacturing processes for NdFeB permanent magnets.
  • Collaborate with cross-functional teams across R&D, manufacturing, and quality to translate modeling insights into actionable process improvements.
  • Perform and interpret results from materials analytical methods such as electron microscopy, metallography, and chemical analysis to validate and inform computational models.
  • Leverage machine learning tools and data-driven approaches for the analysis and exploration of material properties and process–property relationships.
  • Develop and maintain simulation workflows using tools such as ANSYS and other relevant computational packages.
  • Communicate findings through technical reports, presentations, and publications as appropriate.
  • Stay current with advances in computational materials science and identify opportunities to apply emerging methods to company objectives.

Responsibilities and tasks outlined are not exhaustive and may change as determined by the needs of the business

Qualifications
  • Bachelor's degree or higher in materials science, materials engineering, or metallurgy. Closely related fields may be considered for exceptional candidates.
  • Solid understanding of fundamental materials properties, behavior, diffusion, and phase transformations.
  • Demonstrated experience using one or more of the following for materials analysis or design simulations: atomic simulations, phase field modeling, density functional theory, or finite element analysis.

Must be a U.S. Person due to required access to U.S. export-controlled information or facilities.

Desired Skills
  • Hands-on experience with materials analytical methods such as electron microscopy, metallography, and chemical analysis.
  • Experience using machine learning tools for analysis and exploration of material properties.
  • Experience applying materials and process modeling in a manufacturing or industrial setting.
  • Familiarity with a variety of analyses and packages within ANSYS.
  • Experience performing density functional theory (DFT) calculations.