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Dft Calculation Jobs (NOW HIRING)

Worcester Polytech

Post-Doctoral Fellow

Worcester, MA

$45K - $70K/yr

High-throughput DFT calculations * Experience with ML interatomic potentials * Experience with materials databases and automated workflow frameworks * Experience with alloys, ceramics, oxides, or ...

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How much do dft calculation jobs pay per month?

As of Jun 6, 2026, the average monthly pay for dft calculation in the United States is $4,012.75, according to ZipRecruiter salary data. Most workers in this role earn between $3,583.33 and $4,333.33 per month, depending on experience, location, and employer.

What are DFT calculations?

DFT calculations, or Density Functional Theory calculations, are computational methods used in physics, chemistry, and materials science to investigate the electronic structure of atoms, molecules, and solids. They allow researchers to predict properties such as energy levels, molecular structures, and reaction mechanisms by solving quantum mechanical equations efficiently. DFT has become popular because it strikes a good balance between accuracy and computational cost, making it feasible to study complex systems that would be too demanding for more precise methods. Researchers often use DFT in combination with experimental data to understand material properties or design new compounds.

What are some common challenges faced by professionals performing DFT (Density Functional Theory) calculations in a research or industry setting?

Professionals working with DFT calculations often encounter challenges such as selecting the most appropriate functional and basis set for their specific system, managing the computational cost for large or complex systems, and interpreting results in the context of experimental data. Additionally, ensuring reproducibility and validating the accuracy of computational models can be demanding, especially when collaborating with multidisciplinary teams. Staying updated with the latest developments in computational chemistry tools and software is also crucial for success in this role.

What is the difference between Dft Calculation vs Finite Element Analysis Engineer?

AspectDft CalculationFinite Element Analysis Engineer
Required CredentialsEngineering degree, knowledge of DFT methodsEngineering degree, expertise in FEA software
Work EnvironmentResearch labs, electronics companiesEngineering firms, manufacturing industries
Industry UsageDesigning and analyzing electronic materialsSimulating physical phenomena in products
Common Search/ComparisonYesNo

While both roles involve technical analysis, Dft Calculation focuses on quantum-level electronic properties, whereas Finite Element Analysis Engineers perform macro-scale physical simulations. Dft Calculation is specialized for materials and electronic structure, while FEA Engineers work on structural and mechanical analysis. Understanding these differences helps employers and professionals identify the right expertise for their projects.

What key skills and qualifications are needed to thrive as a DFT (Design for Test) Calculation Engineer, and why are they important?

To excel as a DFT Calculation Engineer, you need a solid background in electrical or electronics engineering, along with a strong understanding of digital circuit design and test methodologies. Proficiency with EDA tools such as Synopsys DFT Compiler, Mentor Tessent, and scripting languages like Python or TCL is typically required. Analytical thinking, attention to detail, and effective communication are valuable soft skills for collaborating with design teams and troubleshooting complex test issues. These abilities ensure robust test coverage and manufacturability, which are critical for high-quality, reliable semiconductor products.
Infographic showing various Dft Calculation job openings in the United States as of May 2026, with employment types broken down into 80% Full Time, and 20% Part Time. Highlights an 100% In-person job distribution, with an average salary of $48,153 per year, or $23.2 per hour.
Post-Doctoral Fellow

Post-Doctoral Fellow

Worcester Polytechnic Institute

Worcester, MA • On-site

$45K - $70K/yr

Full-time

Retirement

Posted 8 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.

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