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Entry Level Density Functional Theory Jobs (NOW HIRING)

Worcester Polytech

Post-Doctoral Fellow

Worcester, MA · On-site

$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 ...

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 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 · 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 ...

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Entry Level Density Functional Theory information

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How much do entry level density functional theory jobs pay per hour?

As of Jul 5, 2026, the average hourly pay for entry level density functional theory in the United States is $17.46, according to ZipRecruiter salary data. Most workers in this role earn between $15.62 and $18.99 per hour, depending on experience, location, and employer.

What are some typical challenges faced by entry-level Density Functional Theory (DFT) researchers, and how can they be addressed?

Entry-level DFT researchers often encounter challenges such as mastering complex computational software, interpreting simulation results, and keeping up with rapidly evolving methodologies. Learning to troubleshoot code errors and efficiently set up simulations can be time-consuming at first. Collaborating closely with senior researchers, participating in group discussions, and utilizing online forums or tutorials can significantly accelerate the learning curve. Over time, hands-on practice and seeking feedback help build confidence and expertise.

What are entry level Density Functional Theory jobs?

Entry level Density Functional Theory (DFT) jobs typically involve using computational chemistry methods to study the electronic structure of molecules and materials. These roles are often suited for recent graduates or those with limited professional experience in computational chemistry or physics. Entry level DFT positions may include tasks such as running simulations, analyzing data, and assisting in research projects under the guidance of senior scientists. Candidates usually need a background in chemistry, physics, materials science, or a related field, along with some experience in computational modeling or quantum chemistry software. These roles are found in academia, research institutions, and industries like pharmaceuticals or materials science.

What is the difference between Entry Level Density Functional Theory vs Entry Level Computational Chemist?

AspectEntry Level Density Functional TheoryEntry Level Computational Chemist
Required CredentialsBachelor's degree in chemistry, physics, or related field; basic knowledge of quantum mechanicsBachelor's degree in chemistry, chemical engineering, or related; familiarity with computational methods
Work EnvironmentResearch labs, academic institutions, or industry R&D teamsLaboratories, research institutions, or pharmaceutical companies
Industry UsagePrimarily used in theoretical and computational chemistry researchApplied in drug discovery, materials science, and chemical research

Entry Level Density Functional Theory focuses specifically on quantum mechanical calculations to study electronic structures, while Entry Level Computational Chemist has a broader scope, including various computational methods for chemical analysis. Both roles require similar educational backgrounds and are often found in research settings, but their applications differ in focus and complexity.

What are the key skills and qualifications needed to thrive as an Entry Level Density Functional Theory (DFT) Researcher, and why are they important?

To thrive as an entry-level DFT researcher, you need a background in physics, chemistry, or materials science, along with foundational knowledge of quantum mechanics and computational modeling. Familiarity with DFT software packages (such as VASP, Quantum ESPRESSO, or Gaussian) and basic programming skills in Python or Fortran are often required. Strong analytical thinking, attention to detail, and effective communication help in interpreting results and collaborating with research teams. These skills and qualifications are crucial for conducting accurate simulations, troubleshooting computational challenges, and contributing to scientific advancements.
More about Entry Level Density Functional Theory jobs
What are the most commonly searched types of Density Functional Theory jobs? The most popular types of Density Functional Theory jobs are:
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Entry Level Density Functional Theory jobs near you
Infographic showing various Entry Level Density Functional Theory job openings in the United States as of June 2026, with employment types broken down into 3% As Needed, 94% Full Time, and 3% Contract. Highlights an 88% Physical, 4% Hybrid, and 8% Remote job distribution, with an average salary of $36,327 per year, or $17.5 per hour.

Post-Doctoral Fellow

Worcester Polytech

Worcester, MA • On-site

$45K - $70K/yr

Full-time

Retirement

Posted 21 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