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Density Functional Theory Scientist Jobs (NOW HIRING)

Worcester Polytech

Post-Doctoral Fellow

Worcester, MA

$45K - $70K/yr

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

SES

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 ... Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum ...

1910

Computational Theoretical Chemist I

Boston, MA

... science, and software engineering to develop drugs for previously undruggable targets. Role ... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ...

1910

Computational Theoretical Chemist I

Boston, MA

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and ...

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Density Functional Theory Scientist information

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$44K

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How much do density functional theory scientist jobs pay per year?

As of Jul 19, 2026, the average yearly pay for density functional theory scientist in the United States is $81,521.00, according to ZipRecruiter salary data. Most workers in this role earn between $59,000.00 and $99,000.00 per year, depending on experience, location, and employer.

What does a typical workday look like for a Density Functional Theory Scientist?

A typical workday for a Density Functional Theory Scientist involves setting up and running computational simulations, analyzing electronic structure data, and reporting findings to colleagues or clients. You'll often spend time coding, using specialized DFT software, and preparing presentations or publications. Collaboration is common, as you may work closely with experimentalists, engineers, or other theorists to interpret results or design new research directions. The role balances independent problem-solving with teamwork, offering a dynamic environment that encourages continual learning and innovation.

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

A Density Functional Theory Scientist typically holds an advanced degree in physics, chemistry, materials science, or a related field, with strong expertise in quantum mechanics and computational modeling. Proficiency with computational chemistry software (such as VASP, Quantum ESPRESSO, or Gaussian), high-performance computing environments, and programming languages like Python or Fortran is essential. Excellent problem-solving, teamwork, and communication skills help these scientists interpret results and collaborate effectively with multidisciplinary teams. These combined abilities are crucial for conducting accurate simulations, advancing scientific knowledge, and contributing to innovative materials or molecular research.

What is a Density Functional Theory Scientist job?

A Density Functional Theory (DFT) Scientist conducts computational research using quantum mechanical simulations to study the electronic structure of materials and molecules. They develop, implement, and apply DFT methods to solve problems in physics, chemistry, and materials science. Their work often involves writing code, analyzing simulation data, and collaborating with experimental researchers to explain or predict material properties. DFT Scientists are commonly employed in academia, national laboratories, and industries such as semiconductors, energy storage, and pharmaceuticals.

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What cities are hiring for Density Functional Theory Scientist jobs? Cities with the most Density Functional Theory Scientist job openings:
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Density Functional Theory Scientist jobs near you
Infographic showing various Density Functional Theory Scientist job openings in the United States as of July 2026, with employment types broken down into 2% As Needed, 84% Full Time, 9% Part Time, 3% Temporary, and 2% Contract. Highlights an 93% Physical, 2% Hybrid, and 5% Remote job distribution, with an average salary of $81,521 per year, or $39.2 per hour.

Post-Doctoral Fellow

Worcester Polytech

Worcester, MA

$45K - $70K/yr

Full-time

Retirement

Re-posted 5 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