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Computational Physics Dft Jobs (NOW HIRING)

Wolfspeed

Manager of Research Science

Durham, NC · On-site

... physics and processing • Expertise in computational modeling of materials systems such as DFT and finite element model Multiphysics simulation Company : Wolfspeed provider of the most field-tested ...

Kanak Elite Services Inc

AI Engineer

Santa Clara, CA · On-site

Create high-fidelity digital twins combining physics-based solvers (CFD, plasma, heat transfer ... Knowledge of computational materials methods (DFT, MD, phase-field modeling). Additional Skills:

Cree

Manager of Research Science

Durham, NC

Expertise in dislocation characterization, crystallography, semiconductor device physics and processing * Expertise in computational modeling of materials systems such as DFT and finite element model ...

Wolfspeed, Inc.

Manager of Research Science

Durham, NC · On-site

Expertise in dislocation characterization, crystallography, semiconductor device physics and processing * Expertise in computational modeling of materials systems such as DFT and finite element model ...

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Computational Physics Dft information

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$39K

$46.9K

$52.5K

How much do computational physics dft jobs pay per year?

As of Jun 9, 2026, the average yearly pay for computational physics dft in the United States is $46,902.00, according to ZipRecruiter salary data. Most workers in this role earn between $43,500.00 and $50,500.00 per year, depending on experience, location, and employer.

What are some common challenges faced when working with Density Functional Theory (DFT) in computational physics roles?

One of the main challenges in DFT-based computational physics roles is balancing computational cost with the accuracy of results, as more precise calculations often require significantly more resources. Additionally, selecting appropriate exchange-correlation functionals and handling systems with strong electron correlation can be technically demanding. Collaborating closely with experimentalists and other theorists is often necessary to validate models and interpret complex data. Staying updated with the latest methodological advancements in DFT is also vital for ensuring high-quality research outcomes.

What is the difference between Computational Physics Dft vs Computational Chemistry?

AspectComputational Physics DftComputational Chemistry
Required credentialsPhysics or related degree, knowledge of DFT methodsChemistry or related degree, expertise in molecular modeling
Work environmentResearch labs, academia, industry focusing on physical systemsLaboratories, pharmaceutical companies, research institutions
Industry usageMaterial science, condensed matter physicsDrug design, molecular interactions

Computational Physics Dft and Computational Chemistry both utilize DFT methods, but focus on different systems—physical materials versus molecular interactions. While they share similar credentials and work environments, their applications differ, making each specialized for distinct scientific questions.

What are the key skills and qualifications needed to thrive as a Computational Physics DFT (Density Functional Theory) specialist, and why are they important?

A strong background in physics, mathematics, and computational modeling, typically with an advanced degree in physics, chemistry, or materials science, is essential for work in computational physics focused on DFT. Proficiency in scientific programming languages (such as Python, Fortran, or C++), experience with DFT simulation packages (like VASP, Quantum ESPRESSO, or Gaussian), and familiarity with high-performance computing environments are often required. Analytical thinking, problem-solving abilities, and effective communication are key soft skills for interpreting complex results and collaborating within multidisciplinary teams. These skills and qualifications are crucial for generating accurate simulations, advancing research, and effectively conveying findings in this highly technical field.

What is computational physics DFT?

Computational physics DFT refers to the use of Density Functional Theory (DFT) within the field of computational physics to study the electronic structure of atoms, molecules, and solids. DFT is a quantum mechanical modeling method that allows scientists to calculate properties such as total energy, electronic density, and molecular orbitals efficiently. It is widely used because it provides a good balance between accuracy and computational cost, making it suitable for simulating complex systems in materials science, chemistry, and nanotechnology.
Postdoctoral Appointee - Building Agentic AI Platform for X-ray Science

Postdoctoral Appointee - Building Agentic AI Platform for X-ray Science

Argonne National Laboratory

Lemont, IL • On-site

$72K - $121K/yr

Full-time

Posted 26 days ago

Job description

We are seeking a highly motivated and creative Postdoctoral Researcher to join the X-ray Science Division (XSD) at Argonne National Laboratory. The successful candidate will develop an AI-enabled platform for X-ray absorption spectroscopy by integrating LLMs, scientific machine learning, physics-aware workflows, and strong computational chemistry/electronic-structure expertise. The researcher will work with a multidisciplinary team to advance agentic AI tools for simulation, interpretation, data analysis, and scientific discovery. The appointment is expected to last two years and the contract is extended yearly.
Position Requirements
  • A recent PhD (within 5 years) in computational chemistry, chemistry, materials science, physics, computational science, computer science, engineering, or a related field.
  • Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results.
  • Hands-on experience with DFT or electronic-structure codes such as VASP, Quantum ESPRESSO, CP2K, ABINIT, GPAW, Gaussian, ORCA, Q-Chem, or related packages.
  • Strong materials science or chemistry domain knowledge, such as bonding, defects, catalysis, batteries, solid-state chemistry, molecular systems, or related materials classes.
  • Strong Python skills and familiarity with LLM APIs, agent frameworks , PyTorch, and the Python scientific stack (e.g., numpy, pandas, scikit-learn). Passion for front-end development and web-based applications, back-end services and API design (e.g., FastAPI, Flask), and deploying applications in local or cloud environments.
  • Experience with complex scientific datasets and reproducible analysis or simulation workflows.
  • Effective written and oral communications skills.
  • Demonstrated ability to work both independently and collaboratively in a multidisciplinary environment.
  • Commitment to Argonne's Core Values: Impact, Safety, Respect, Integrity, and Teamwork.

Preferred Knowledge, Skills, and Experience
  • Experience with X-ray absorption spectroscopy theory, modelling, and interpretation, including XANES/EXAFS.
  • Hands-on experience with XAS simulation packages such as FEFF, OCEAN, FDMNES, XSpectra, or exciting.
  • Experience comparing simulated and experimental XAS/XAFS spectra.
  • Experience with high-throughput spectroscopy workflows, HPC, synchrotron datasets, or physics-informed AI.

**Please include a cover letter that briefly describes relevant simulation, chemistry, AI/ML, and XAS experience; include code links if available.**
Job Family
Postdoctoral
Job Profile
Postdoctoral Appointee
Worker Type
Long-Term (Fixed Term)
Time Type
Full time
The expected hiring range for this position is $72,879.00-$121,465.00.
Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.
Click here to view Argonne employee benefits!
As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation. Argonne encourages everyone to apply for employment. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law.
Argonne employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department.
All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.

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