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Trainee Density Functional Theory Scientist Jobs

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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

... 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 ...

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How much do trainee density functional theory scientist jobs pay per hour?

As of Aug 15, 2026, the average hourly pay for trainee density functional theory scientist in the United States is $38.99, according to ZipRecruiter salary data. Most workers in this role earn between $33.89 and $42.55 per hour, depending on experience, location, and employer.

What are some common challenges faced by trainee density functional theory scientists when transitioning from academic study to a professional research environment?

Trainee Density Functional Theory (DFT) Scientists often find that adapting to the pace and collaborative nature of professional research teams can be challenging after the more individual focus of academic work. In industry or large research institutions, projects typically involve tight deadlines, multidisciplinary teams, and the need to communicate findings clearly to both specialists and non-specialists. Additionally, trainees may need to quickly familiarize themselves with new software tools, high-performance computing platforms, and proprietary workflows that differ from academic resources. Embracing feedback, effective teamwork, and continuous learning are key to a smooth transition and long-term success in the field.

What does a trainee density functional theory scientist do?

A Trainee Density Functional Theory (DFT) Scientist is an early-career researcher who applies the principles of quantum mechanics to study the electronic structure of atoms, molecules, and materials. They use computational methods, particularly DFT, to predict physical properties, optimize structures, and analyze chemical reactions. Their work often involves running simulations, developing models, and interpreting data under the guidance of more experienced scientists. This role is typically aimed at graduates in chemistry, physics, or materials science who are building expertise in computational research.

What are the key skills and qualifications needed to thrive as a trainee density functional theory scientist?

To thrive as a Trainee Density Functional Theory (DFT) Scientist, a strong background in quantum mechanics, computational chemistry or physics, and at least a bachelor's or master's degree in a related field are essential. Familiarity with DFT software packages (such as VASP, Gaussian, or Quantum ESPRESSO), programming languages (like Python or Fortran), and high-performance computing environments is typically required. Analytical thinking, problem-solving ability, and effective communication are important soft skills for interpreting results and collaborating with research teams. These skills are crucial for conducting accurate simulations, advancing scientific understanding, and contributing to successful research outcomes.
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Trainee Density Functional Theory Scientist jobs near you
Infographic showing various Trainee 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, with an average salary of $81,095 per year, or $39 per hour.

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

Hampton University Faculty

Hampton, VA • On-site

$64K/yr

Full-time

Posted 28 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