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Internship 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

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Relevant industry experience via internship and co-op * Publication records in computational ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Relevant industry experience via internship and co-op * Publication records in computational ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Relevant industry experience via internship and co-op * Publication records in computational ...

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 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

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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Internship Density Functional Theory information

What types of projects and collaborations can I expect during an Internship in Density Functional Theory (DFT)?

As a DFT intern, you can expect to work on computational projects that involve simulating and analyzing the electronic structure of materials or molecules. You will often collaborate closely with both theoretical and experimental researchers, contributing to ongoing research papers or larger grant-funded projects. Your daily tasks may include running DFT calculations, interpreting results, and discussing findings with your supervisor or research group members. This collaborative environment provides excellent opportunities to learn advanced computational chemistry or physics techniques and to build a professional network within the field.

What is the difference between Internship Density Functional Theory vs Internship Computational Chemistry?

AspectInternship Density Functional TheoryInternship Computational Chemistry
Required CredentialsUndergraduate or graduate in chemistry, physics, or related fieldsUndergraduate or graduate in chemistry, physics, or related fields
Work EnvironmentResearch labs, academic institutions, industry R&DResearch labs, academic institutions, industry R&D
Industry UsageMaterial science, quantum chemistry, physics researchDrug discovery, material design, chemical analysis

Internship Density Functional Theory focuses on applying quantum mechanical models to study electronic structures, while Internship Computational Chemistry covers a broader range of computational methods for chemical problems. Both roles often share similar educational backgrounds and work environments, but Density Functional Theory is more specialized in electronic structure calculations, whereas Computational Chemistry includes various simulation techniques.

What are the key skills and qualifications needed to thrive as an Internship Density Functional Theory, and why are they important?

To thrive in a Density Functional Theory (DFT) internship, you generally need a solid background in physics, chemistry, or materials science, along with coursework or research experience in quantum mechanics and computational modeling. Familiarity with DFT software packages like VASP, Quantum ESPRESSO, or Gaussian, as well as programming skills in Python or Fortran, are highly valued. Strong analytical thinking, problem-solving abilities, and effective communication skills help interns interpret results and collaborate with research teams. These competencies are essential for conducting accurate simulations, advancing research objectives, and contributing meaningful insights in computational science projects.

What is an Internship in Density Functional Theory?

An internship in Density Functional Theory (DFT) is a temporary position, often for students or recent graduates, that provides hands-on experience in computational chemistry or physics using DFT methods. Interns typically work on projects involving electronic structure calculations, materials modeling, or quantum mechanics under the supervision of experienced researchers. This role is ideal for those interested in theoretical and computational research, and it helps develop skills in programming, data analysis, and scientific communication. Interns may also have the opportunity to contribute to publications or present their findings at conferences.
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Internship Density Functional Theory jobs near you
Infographic showing various Internship Density Functional Theory job openings in the United States as of July 2026, with employment types broken down into 71% Full Time, and 29% Part Time. Highlights an 100% In-person job distribution.

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