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Entry Level Density Functional Theory Scientist Jobs

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

Computational Materials Scientist

Woburn, MA ยท 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 ...

... science, and software engineering to develop drugs for previously undruggable targets. Role ... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ...

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and ...

... density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including both ... Strong desire to collaborate with AI scientists, data scientists, medicinal chemists, and ...

... 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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Entry Level Density Functional Theory Scientist information

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$50.5K

$111.3K

$137.5K

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

As of Jul 19, 2026, the average yearly pay for entry level density functional theory scientist in the United States is $111,343.00, according to ZipRecruiter salary data. Most workers in this role earn between $94,500.00 and $137,000.00 per year, depending on experience, location, and employer.

What does an Entry Level Density Functional Theory Scientist do?

An Entry Level Density Functional Theory (DFT) Scientist applies computational chemistry methods, primarily density functional theory, to study the electronic structure of molecules and materials. They perform simulations and calculations to predict properties such as energy, structure, and reactivity, often supporting experimental research. These scientists typically work in academic, industrial, or government labs and collaborate with senior researchers to solve scientific problems. Their responsibilities may include running DFT calculations using specialized software, analyzing results, and preparing reports or publications.

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

AspectEntry Level Density Functional Theory ScientistComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Physics, or related field; basic knowledge of DFTBachelor's or Master's in Chemistry, Chemical Engineering, or related; broader computational skills
Work EnvironmentResearch labs, academic institutions, or industry R&D teams focused on quantum simulationsResearch labs, pharmaceutical companies, or materials science firms using computational modeling
Industry UsagePrimarily in academia and research institutions for quantum chemistry studiesWidely used across pharmaceuticals, materials, and chemical industries for molecular modeling

The main difference is that an Entry Level Density Functional Theory Scientist specializes specifically in quantum mechanical calculations using DFT methods, while a Computational Chemist has a broader role involving various computational techniques. Both roles require similar educational backgrounds but differ in focus and application areas.

What are some common challenges faced by entry-level Density Functional Theory (DFT) scientists during their initial projects?

Entry-level DFT scientists often encounter challenges such as mastering computational chemistry software, understanding the nuances of various functionals and basis sets, and managing the computational resources required for simulations. Additionally, interpreting results and troubleshooting convergence issues can be complex. Close collaboration with senior scientists and regular team discussions help new scientists learn best practices and accelerate their professional development.

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

To thrive as an Entry Level Density Functional Theory (DFT) Scientist, you need a strong background in quantum chemistry or condensed matter physics, usually supported by a relevant bachelor's or master's degree. Proficiency in computational chemistry software such as VASP, Gaussian, or Quantum ESPRESSO, along with familiarity with programming languages like Python, is typically required. Analytical thinking, problem-solving abilities, and effective communication are essential soft skills for interpreting results and collaborating with multidisciplinary teams. These skills and qualifications are vital for accurately modeling materials and molecules, generating reliable data, and contributing to impactful scientific research.
What are the most commonly searched types of Density Functional Theory Scientist jobs? The most popular types of Density Functional Theory Scientist jobs are:

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

Hampton University Faculty

Hampton, VA โ€ข On-site

$64K/yr

Full-time

Posted yesterday

New


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.