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Entry Level Density Functional Theory Jobs (NOW HIRING)

University of Georgia- FACS

$90 - $130/hr

The successful candidate will achieve this objective through the application of density functional theory (DFT) modeling of these processes using ab initio molecular dynamics (MD), and the ...

New Jersey Institute of Technology

$62K/yr

The work will involve the applications of classical density functional theory for predicting thermodynamic properties of the fluids in confinement. The postdoctoral associate will develop and utilize ...

NextGenEnergyJobs

$180 - $200/hr

Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes, coatings, and electrodes. * Develop ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist II

Boston, MA

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

In-depth knowledge and hands-on experience with quantum chemical (QC) methods, including semi-empirical and density functional theory (DFT) approaches, molecular dynamics (MD) simulations, including ...

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

As of Sep 5, 2026, the average hourly pay for entry level density functional theory in the United States is $17.46, according to ZipRecruiter salary data. Most workers in this role earn between $15.62 and $18.99 per hour, depending on experience, location, and employer.

What is an entry level density functional theory job?

Entry level Density Functional Theory (DFT) jobs typically involve using computational chemistry methods to study the electronic structure of molecules and materials. These roles are often suited for recent graduates or those with limited professional experience in computational chemistry or physics. Entry level DFT positions may include tasks such as running simulations, analyzing data, and assisting in research projects under the guidance of senior scientists. Candidates usually need a background in chemistry, physics, materials science, or a related field, along with some experience in computational modeling or quantum chemistry software. These roles are found in academia, research institutions, and industries like pharmaceuticals or materials science.

What are some typical challenges faced by entry level density functional theory researchers, and how can they be addressed?

Entry-level DFT researchers often encounter challenges such as mastering complex computational software, interpreting simulation results, and keeping up with rapidly evolving methodologies. Learning to troubleshoot code errors and efficiently set up simulations can be time-consuming at first. Collaborating closely with senior researchers, participating in group discussions, and utilizing online forums or tutorials can significantly accelerate the learning curve. Over time, hands-on practice and seeking feedback help build confidence and expertise.

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

To thrive as an entry-level DFT researcher, you need a background in physics, chemistry, or materials science, along with foundational knowledge of quantum mechanics and computational modeling. Familiarity with DFT software packages (such as VASP, Quantum ESPRESSO, or Gaussian) and basic programming skills in Python or Fortran are often required. Strong analytical thinking, attention to detail, and effective communication help in interpreting results and collaborating with research teams. These skills and qualifications are crucial for conducting accurate simulations, troubleshooting computational challenges, and contributing to scientific advancements.

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

AspectEntry Level Density Functional TheoryEntry Level Computational Chemist
Required CredentialsBachelor's degree in chemistry, physics, or related field; basic knowledge of quantum mechanicsBachelor's degree in chemistry, chemical engineering, or related; familiarity with computational methods
Work EnvironmentResearch labs, academic institutions, or industry R&D teamsLaboratories, research institutions, or pharmaceutical companies
Industry UsagePrimarily used in theoretical and computational chemistry researchApplied in drug discovery, materials science, and chemical research

Entry Level Density Functional Theory focuses specifically on quantum mechanical calculations to study electronic structures, while Entry Level Computational Chemist has a broader scope, including various computational methods for chemical analysis. Both roles require similar educational backgrounds and are often found in research settings, but their applications differ in focus and complexity.

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Entry Level Density Functional Theory jobs near you
Infographic showing various Entry Level Density Functional Theory job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 89% Full Time, 6% Part Time, and 4% Contract. Highlights an 86% Physical, 4% Hybrid, and 10% Remote job distribution, with an average salary of $36,327 per year, or $17.5 per hour.

Theory Postdoctoral Research Associate in Computational Materials Theory and Discovery

Los Alamos National Laboratory

Los Alamos, NM • On-site

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Posted 12 days ago

Key responsibilities

  • Apply first-principles density functional theory (DFT) and high-throughput approaches to discover and design novel 2D f-electron materials with topological properties.

  • Develop computational workflows and apply existing DFT codes such as VASP, Quantum Espresso, or Wien2k in research projects.

  • Collaborate with a team of scientists to investigate the fundamental properties of materials and contribute to the development of quantum information devices.

Los Alamos National Laboratory rating

9.2

Company rating: 9.2 out of 10

Based on 33 frontline employees who took The Breakroom Quiz

8th of 121 rated laboratories

Job description

Description
Job Title Theory Postdoctoral Research Associate in Computational Materials Theory and Discovery
Location Los Alamos, NM, US
Organization Name T-4/Phys Of Condensed Matter & Complex Sys
Minimum Salary
Maximum Salary
What You Will Do
The Quantum and Condensed Matter Physics Group in the Theoretical Division of Los Alamos National Laboratory (LANL) has an immediate opening of postdoctoral position in the area of computational materials physics. The postdoc will focus on applying first-principles density functional theory (DFT) and high-throughput approaches in combination with machine learning techniques for discovering and the inverse design of novel 2D f-electron materials with non-trivial topological properties. The work will be a combination of developing computational workflows and applying existing DFT codes. Successful applicants will join a highly collaborative project aimed at unraveling both the fundamental properties of these systems and establishing a new route to quantum information and laying the foundation for future quantum information devices and be an integral part of a dynamic team of condensed matter theory and experiment scientists at Los Alamos National Laboratory and University of California, Irvine.
What You Need
Minimum Job Requirements:
A successful candidate must demonstrate strong skills in computational materials theory with an excellent scientific record of publications. Expertise in first-principles density functional theory simulations (i.e., working experience with standard DFT methods, such as VASP, Quantum Espresso, or Wien2k) and experience programming in either Python, C++, or Fortran is required while knowledge of machine learning is highly desired, but not necessary. The ability to work creatively as a part of a diverse team and independently is important. Strong written and oral communication skills are essential.
Education : Candidates must have a Ph.D. in Physics, Chemistry, or Materials Science (completed within the last 5 years).
Desired Qualifications:
  • Experience working in Linux computing environments, especially in the context of high-performance computing.
  • Experience or knowledge of basic machine learning methods.

Work Location : The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.
Note to Applicants:
Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.
Further inquiries can be addressed to Dr. Christopher Lane (email: laneca@lanl.gov ) or Dr. Ying-Wai Li (email: yingwaili@lanl.gov ).
Please apply for the position online, and also send a resume, publication list, research interest, a brief statement of future plans and the names of three references to Dr. Christopher Lane (email: laneca@lanl.gov). The position has an initial appointment of two years. Additional information on salary ranges and other benefits can be found online at http://www.lanl.gov/postdocs/.
Candidates may be considered for a Director's Fellowship and outstanding candidates may be considered for the prestigious Darleane Hoffman, Richard P. Feynman, or J. Robert Oppenheimer Fellowships. For general information refer to the Postdoctoral Program webpage.
Where You Will Work
Located in beautiful northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. Our generous benefits package includes:
§ PPO or High Deductible medical insurance with the same large nationwide network
§ Dental and vision insurance
§ Free basic life and disability insurance
§ Paid childbirth and parental leave
§ Award-winning 401(k) (6% matching plus 3.5% annually)
§ Learning opportunities and tuition assistance
§ Flexible schedules and time off (PTO and holidays)
§ Onsite gyms and wellness programs
§ Extensive relocation packages (outside a 50 mile radius)
Additional Details
Directive 206.2 - Employment with Triad requires a favorable decision by NNSA indicating employee is suitable under NNSA Supplemental Directive 206.2 . Please note that this requirement applies only to citizens of the United States. Foreign nationals are subject to a similar requirement under DOE Order 142.3A.
No Clearance: Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.
New-Employment Drug Test: The Laboratory requires successful applicants to complete a new-employment drug test and maintains a substance abuse policy that includes random drug testing. Although New Mexico and other states have legalized the use of marijuana, use and possession of marijuana remain illegal under federal law. A positive drug test for marijuana will result in termination of employment, even if the use was pre-offer.
Internal Applicants: Regular appointment employees who have served the required period of continuous service in their current position are eligible to apply for posted jobs throughout the Laboratory. If an employee has not served the required period of continuous service, they may only apply for Laboratory jobs with the documented approval of their Division Leader. Please refer to Policy Policy P701 for applicant eligibility requirements.
Equal Opportunity: Los Alamos National Laboratory is an equal opportunity employer. All employment practices are based on qualification and merit, without regard to protected categories such as race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by federal, state, and local laws and regulations. The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process. To request such an accommodation, please send an email to applyhelp@lanl.gov or call (505)-664-6947.
Instructions on How to Activate/Create a LANL Jobs Account:
Follow the instructions below if you have ever had an employee Z number, been a contractor, or received Los Alamos Lab insurance coverage to activate your account:
  • Select the Click Here button if you have been employed with the Lab or received insurance coverage.
  • Please enter only your first and last name and current email address (an email with your validation code will be sent to you) to activate the account currently in our system.
  • Enter your validation code as described in the email you receive and complete the 3-page registration form. Your account is now active, and you can apply for jobs or save to your basket. Important: Enter the validation code within 15 days to activate your account or your account will be deactivated.

Follow the instructions below if you if you have never been employed with the Lab or received insurance coverage to create an account:
  • Select the Register button if you have never been employed with the Lab or received insurance coverage to Create an Account.
  • From here, you will establish an account with username and password.

How to Apply: Login to Your Account to Complete the Application Process
  • Click the Vacancy Name number (in blue) to view any job's details.
  • Click Apply or Add to Basket to apply later. Tip: To apply for a job or save your basket, you must have a LANL jobs account.

If you experience any technical issues, please email applyhelp@lanl.gov for assistance.
Employment Status Full Time
Appointment Type Postdoc
Postdoc

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