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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

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 ...

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 · 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 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 ...

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 ...

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Density Functional Theory information

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How much do density functional theory jobs pay per hour?

As of Jul 15, 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 July 2026, with employment types broken down into 100% Full Time. Highlights an 100% In-person job distribution, with an average salary of $59,998 per year, or $28.8 per hour.

Post-Doctoral Fellow

Worcester Polytech

Worcester, MA

$45K - $70K/yr

Full-time

Retirement

Re-posted 2 days ago

Job description

JOB TITLE

Post-Doctoral Fellow

LOCATION

Worcester

DEPARTMENT NAME

Mechanical & Materials Engineering - NFR JM

DIVISION NAME

Worcester Polytechnic Institute - WPI

JOB DESCRIPTION SUMMARY

The Integrated Materials and Processes Design (IMPD) group at Worcester Polytechnic Institute (WPI) invites applications for a Postdoctoral Fellow position in computational materials science with a focus on advanced density functional theory (DFT), machine learning, and multiscale materials modeling for alloys and ceramics. The successful candidate will conduct cutting-edge research involving first-principles calculations mainly using VASP and related computational tools to investigate elevated-temperature phase stability, thermodynamic and mechanical properties, defect chemistry, diffusion behavior, and electrical/functional properties of structural and energy materials. The position also involves the integration of machine learning and AI-assisted approaches into materials modeling workflows. The postdoctoral researcher is expected to work independently, develop computational workflows and machine-learning models, contribute to proposal and manuscript preparation, and collaborate with graduate students and external research partners.
Potential research topics include:
Elevated-temperature phase stability of alloys and ceramics
Thermodynamic and kinetic modeling integrated with DFT
Mechanical property prediction at finite temperature
Defect chemistry and point defect energetics
Diffusion and transport properties
Electrical and functional property prediction
High-entropy materials and complex concentrated alloys
Oxides and energy materials
AI-assisted and machine learning-enhanced materials simulations
Development of automated computational workflows

JOB DESCRIPTION

    Responsibilities:

    The postdoctoral fellow will:

    • Perform advanced first-principles calculations primarily using VASP
    • Conduct atomistic modeling of alloys, ceramics, and functional materials
    • Develop computational workflows for high-throughput simulations
    • Integrate machine learning methods with DFT-generated datasets
    • Develop and maintain scientific codes/scripts in Python or related languages
    • Analyze and interpret large-scale computational datasets
    • Publish research results in high-impact peer-reviewed journals
    • Assist in proposal preparation and collaborative research activities
    • Mentor graduate and undergraduate students as needed

    Required Qualifications:

    Applicants must have:

    • Ph.D. in Materials Science and Engineering, Physics, Chemistry, Mechanical Engineering, or a related field
    • 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 scientific programming languages
    • Experience in scientific data analysis and workflow automation
    • Strong written and verbal communication skills

    Preferred Qualifications:

    Preference will be given to candidates with experience in one or more of the following areas:

    • Finite-temperature property calculations
    • CALPHAD or thermodynamic modeling
    • Defect calculations and diffusion modeling
    • Mechanical property calculations from first principles
    • Machine learning for materials science
    • Development of AI/ML workflows and surrogate models
    • High-throughput DFT calculations
    • Experience with ML interatomic potentials
    • Experience with materials databases and automated workflow frameworks
    • Experience with alloys, ceramics, oxides, or energy materials

    Appointment Details:

    Initial appointment is one year, renewable based on performance and funding availability.

    Expected start date: July, 2026

    Compensation:

    $45,000 - $70,000 per year. Salary is based on related experience, expertise, and internal equity. WPI's benefits package includes a robust retirement match, wellness perks, tuition assistance and more!

    To Apply:

    Applicants should submit:

    • Curriculum Vitae
    • Brief research statement describing relevant experience and interests
    • Contact information for 2-3 references
    • Representative publications (optional)

    For inquiries contact Prof. Yu Zhong, yzhong@wpi.edu, Department of Mechanical and Materials Engineering

    Applications will be reviewed on a rolling basis until the position is filled.


    FLSA STATUS

    United States of America (Exempt)

    WPI is an Equal Opportunity Employer. All qualified candidates will receive consideration for employment without regard to race, color, age, religion, sex, sexual orientation, gender identity, national origin, veteran status,or disability. It seeks individuals from all backgrounds and experiences who will contribute to a culture of creativity, collaboration, inclusion, problem solving, innovation, high performance, and change making.It is committed to maintaining a campus environment free of harassment and discrimination.

    Apply