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Entry Level Density Functional Theory Scientist Jobs

Ucf

Postdoctoral Scholar, Physics

Orlando, FL

... first-principles density functional theory (DFT), grand canonical DFT (GC-DFT) calculations ... D. in Physics, Materials Science, Chemistry, Chemical Engineering or related field is required.

Chai Discovery, Inc

Research Scientist

San Francisco, CA · On-site

We are known for talent density, rigorous research and pace of execution. Our founders have been at ... Our team hails from physics, math, theoretical computer science, computational biology and related ...

Brewer Science, Inc.

Research Scientist IV

Rolla, MO · On-site

Collaborate with cross-functional teams including chemists, engineers, and manufacturing ... Train and mentor entry-level scientists and technicians to complete tasks. * Independently lead all ...

Brewer Science Inc.

Research Scientist IV

Rolla, MO · On-site

Collaborate with cross-functional teams including chemists, engineers, and manufacturing ... Train and mentor entry-level scientists and technicians to complete tasks. * Independently lead all ...

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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 20, 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:
Entry Level Density Functional Theory Scientist jobs near you
Postdoctoral Researcher - Computational Synthesis of PGM-free Fuel Cell Catalysts

Postdoctoral Researcher - Computational Synthesis of PGM-free Fuel Cell Catalysts

The National Renewable Energy Laboratory (NREL)

Golden, CO • On-site

$76K - $126K/yr

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Posted 25 days ago

Job description

Posting Title
Postdoctoral Researcher - Computational Synthesis of PGM-free Fuel Cell Catalysts
Location
CO - Golden
Position Type
Postdoc (Fixed Term)
Hours Per Week
40
Working at NLR
NLR is located at the foothills of the Rocky Mountains in Golden, Colorado is the nation's primary laboratory for energy systems research and development.
Join the National Laboratory of the Rockies (NLR), where world-class scientists, engineers, and experts are accelerating energy innovation through breakthrough research and systems integration. From our mission to our collaborative culture, NLR stands out in the research community for its commitment to an affordable and secure energy future. Spanning foundational science to applied systems engineering and analysis, we focus on solving complex challenges to deliver advanced, secure, reliable, and cost-effective energy solutions. Our work helps strengthen U.S. industries, support job creation, and promote national economic growth.
At NLR, you'll find a mission-driven environment supported by state-of-the-art facilities, multidisciplinary research teams, and strong collaborations with industry, academia, and other national laboratories. We offer robust professional development opportunities, and a competitive benefits package designed to support your career and well-being.
Job Description
The Advance Computing Solutions group in the NLR Computational Science Center has an opening for a post doctoral researcher in computational synthesis, with a particular emphasize on machine-learned interatomic potentials (MLIPs). The researchers will train MLIPs, assess their accuracy and apply them to studying the relevant reaction energetics for synthesis of Fe-N-C fuel cell catalysts using automated workflows. In conjunction with a team of staff scientists, different synthetic precursors will be identified for subsequent synthesis.
We are looking for a dynamic, motivated researcher with a strong technical background and an interest in the mission of NLR. The successful candidate will collaborate with NLR staff and researchers to train and deploy MLIPs for the optimization of Fe-N-C catalyst synthesis.
Responsibilities include:
  • Fine-tuning of foundational model MLIPs with domain-specific data and assessment of their accuracy
  • Collaboration with NLR researchers to use the trained MLIPs to study the chemistry of Fe incorporation into N-C sites for different synthetic precusors
  • Developing automated workflows in conjunction with NLR and collaborating institutions, including automated analysis using AI
  • Processing and visualizing results from simulations provide chemical insight and intuition into important chemical reactions.
  • Authoring, presenting and assisting in the preparation of technical papers, reports and conference proceedings on topics related to MLIP studies of the synthesis of Fe-N-C fuel cell catalysts.

Basic Qualifications
Must be a recent PhD graduate within the last three years.
* Must meet educational requirements prior to employment start date.
Additional Required Qualifications
  • Excellent written and verbal communication skills.
  • Excellent knowledge of chemistry, including molecular dynamics and reaction modeling
  • Experience with the MACE-based foundational models and their fine-tuning
  • Experience with creating python environments for training MLIPs, performing MLIP-based molecular dynamics and nudged-elastic band calculations, and performing analysis of results with high throughput

Preferred Qualifications
  • Knowledge of workflow automation, including the use of AI for automated analysis of data.
  • Experienced running density functional theory (DFT) software packages such as JDFTx for VASP.

Job Application Submission Window
The anticipated closing window for application submission is up to 30 days and may be extended as needed.
Annual Salary Range (based on full-time 40 hours per week)
Job Profile: Postdoctoral Researcher / Annual Salary Range: $76,600 - $126,400
NLR takes into consideration a candidate's education, training, and experience, expected quality and quantity of work, required travel (if any), external market and internal value, including seniority and merit systems, and internal pay alignment when determining the salary level for potential new employees. In compliance with the Colorado Equal Pay for Equal Work Act, a potential new employee's salary history will not be used in compensation decisions.
Benefits Summary
Benefits include medical, dental, and vision insurance; short-term disability insurance*; pension benefits*; 403(b) Employee Savings Plan with employer match*; life and accidental death and dismemberment (AD&D) insurance; personal time off (PTO) and sick leave; and paid holidays. NLR employees may be eligible for, but are not guaranteed, performance-, merit-, and achievement- based awards that include a monetary component. Some positions may be eligible for relocation expense reimbursement.
* Based on eligibility rules
Badging Requirement
NLR is subject to Department of Energy (DOE) access restrictions. All employees must also be able to obtain and maintain a federal Personal Identity Verification (PIV) card as required by Homeland Security Presidential Directive 12 (HSPD-12), which includes a favorable background investigation.
Drug Free Workplace
NLR is committed to maintaining a drug-free workplace in accordance with the federal Drug-Free Workplace Act and complies with federal laws prohibiting the possession and use of illegal drugs. Under federal law, marijuana remains an illegal drug.
If you are offered employment at NLR, you must pass a pre-employment drug test prior to commencing employment. Unless prohibited by state or local law, the pre-employment drug test will include marijuana. If you test positive on the pre-employment drug test, your offer of employment may be withdrawn.
Submission Guidelines
Please note that in order to be considered an applicant for any position at NLR you must submit an application form for each position for which you believe you are qualified. Applications are not kept on file for future positions. Please include a cover letter and resume with each position application.
Equal Opportunity Employer
All qualified applicants will receive consideration for employment without regard basis of age (40 and over), color, disability, gender identity, genetic information, marital status, domestic partner status, military or veteran status, national origin/ancestry, race, religion, creed, sex (including pregnancy, childbirth, breastfeeding), sexual orientation, and any other applicable status protected by federal, state, or local laws.
Reasonable Accommodations
E-Verify www.dhs.gov/E-Verify For information about right to work, click here for English or here for Spanish.
E-Verify is a registered trademark of the U.S. Department of Homeland Security. This business uses E-Verify in its hiring practices to achieve a lawful workforce.

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