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Intern Density Functional Theory Scientist Jobs (NOW HIRING)

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Computational Materials Scientist

Woburn, MA · On-site +1

$180K - $200K/yr

  • Medical

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 · 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 I

Boston, MA · On-site

  • PTO

... 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

  • PTO

... 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

... 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 III

Boston, MA · On-site

... 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 III

Boston, MA · On-site

  • PTO

... 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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All JobsIntern Density Functional Theory Scientist Jobs

Intern Density Functional Theory Scientist information

What does an intern density functional theory scientist do?

An Intern Density Functional Theory (DFT) Scientist assists in conducting computational research by applying DFT methods to study the electronic structure of atoms, molecules, and materials. They typically work under the supervision of experienced scientists, running simulations, analyzing data, and helping interpret results to understand material properties or chemical reactions. The internship provides hands-on experience with quantum chemistry software, coding, and scientific problem-solving, making it valuable for students interested in materials science, chemistry, or physics.

What are the key skills and qualifications needed to thrive as an intern density functional theory scientist, and why are they important?

To thrive as an Intern Density Functional Theory (DFT) Scientist, you need a solid background in quantum chemistry, physics, or materials science, often demonstrated through relevant coursework or research experience. Familiarity with computational chemistry software (such as VASP, Quantum ESPRESSO, or Gaussian) and programming languages like Python or Fortran is typically required. Strong analytical thinking, attention to detail, and effective communication skills help you interpret results and collaborate within research teams. These skills and qualities are crucial for conducting accurate simulations, contributing to scientific advancements, and working efficiently in research environments.

What types of projects and responsibilities can an intern density functional theory scientist expect during their internship?

As an Intern Density Functional Theory (DFT) Scientist, you will typically assist with computational modeling and simulations of materials, molecules, or chemical reactions using DFT methods. Your daily tasks may include running calculations, analyzing electronic structure data, preparing reports, and collaborating with senior scientists to interpret results. Interns often contribute to ongoing research projects, participate in group meetings, and may have the opportunity to co-author scientific papers. This role provides a valuable opportunity to develop practical skills in quantum chemistry software and to gain insight into how theoretical methods support experimental research in both academic and industrial settings.
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Intern Density Functional Theory Scientist jobs near you
Infographic showing various Intern Density Functional Theory Scientist job openings in the United States as of August 2026, with employment types broken down into 1% Internship, 1% As Needed, 87% Full Time, 6% Part Time, and 5% Contract. Highlights an 86% Physical, 5% Hybrid, and 9% Remote job distribution.

Postdoctoral Research Associate in Computational Materials Science - Department of Chemical Engineer

Hampton University Faculty

Hampton, VA • On-site

$64K/yr

Full-time

Posted 26 days ago

Job description

Required Qualifications
  • Ph.D. in Chemical Engineering, Materials Science and Engineering, Physics, Chemistry, Computational Materials Science, or a closely related discipline.
  • Demonstrated expertise in molecular dynamics simulations using LAMMPS.
  • Experience performing density functional theory calculations using VASP.
  • Strong background in atomistic modeling of crystalline materials, minerals, ceramics, metals, or solid-state materials.
  • Experience working in Linux/Unix computing environments and high-performance computing (HPC) clusters.
  • Knowledge of artificial intelligence (AI), machine learning (ML), or data-driven materials science. Experience applying AI/ML methods to computational chemistry, molecular simulations, or materials informatics is highly desirable.
  • Programming experience in Python, Bash, or similar scripting languages.
  • Excellent written and oral communication skills, with a strong publication record.
Position Details
The appointment is for one year and is renewable based on satisfactory performance and the availability of external research funding. Competitive salary and benefits are available in accordance with university policies.
Salary based on qualifications $64,000
Application Materials
Applicants should submit a single pdf to Dr. Zhang at liqun.zhang@hamptonu.edu. The PDF file should include:
  1. A cover letter describing research interests and relevant experience.
  2. A current curriculum vitae, including a list of publications.
  3. Contact information for three professional references.
  4. Up to three representative publications.

Review of applications will begin immediately and continue until the position is filled.

Apply