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Density Functional Theory Scientist Jobs (NOW HIRING)

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Computational Materials Scientist

Woburn, MA · On-site +1

$180K - $200K/yr

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

... 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

... 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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$44K

$81.5K

$151K

How much do density functional theory scientist jobs pay per year?

As of Jul 29, 2026, the average yearly pay for density functional theory scientist in the United States is $81,521.00, according to ZipRecruiter salary data. Most workers in this role earn between $59,000.00 and $99,000.00 per year, depending on experience, location, and employer.

What does a typical workday look like for a Density Functional Theory Scientist?

A typical workday for a Density Functional Theory Scientist involves setting up and running computational simulations, analyzing electronic structure data, and reporting findings to colleagues or clients. You'll often spend time coding, using specialized DFT software, and preparing presentations or publications. Collaboration is common, as you may work closely with experimentalists, engineers, or other theorists to interpret results or design new research directions. The role balances independent problem-solving with teamwork, offering a dynamic environment that encourages continual learning and innovation.

What are the key skills and qualifications needed to thrive in the Density Functional Theory Scientist position, and why are they important?

A Density Functional Theory Scientist typically holds an advanced degree in physics, chemistry, materials science, or a related field, with strong expertise in quantum mechanics and computational modeling. Proficiency with computational chemistry software (such as VASP, Quantum ESPRESSO, or Gaussian), high-performance computing environments, and programming languages like Python or Fortran is essential. Excellent problem-solving, teamwork, and communication skills help these scientists interpret results and collaborate effectively with multidisciplinary teams. These combined abilities are crucial for conducting accurate simulations, advancing scientific knowledge, and contributing to innovative materials or molecular research.

What is a Density Functional Theory Scientist job?

A Density Functional Theory (DFT) Scientist conducts computational research using quantum mechanical simulations to study the electronic structure of materials and molecules. They develop, implement, and apply DFT methods to solve problems in physics, chemistry, and materials science. Their work often involves writing code, analyzing simulation data, and collaborating with experimental researchers to explain or predict material properties. DFT Scientists are commonly employed in academia, national laboratories, and industries such as semiconductors, energy storage, and pharmaceuticals.

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What cities are hiring for Density Functional Theory Scientist jobs? Cities with the most Density Functional Theory Scientist job openings:
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Density Functional Theory Scientist jobs near you
Infographic showing various Density Functional Theory Scientist job openings in the United States as of July 2026, with employment types broken down into 1% As Needed, 85% Full Time, 12% Part Time, and 2% Contract. Highlights an 92% Physical, 3% Hybrid, and 5% Remote job distribution, with an average salary of $81,521 per year, or $39.2 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 11 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