Experience performing density functional theory (DFT) calculations.
Quick apply
Experience performing density functional theory (DFT) calculations.
Proficiency with molecular and quantum simulation methods (e.g., molecular dynamics, density functional theory, Grand Canonical Monte Carlo) and software (e.g., LAMMPS, VASP, Quantum Espresso, RASPA)
Proficiency with molecular and quantum simulation methods (e.g., molecular dynamics, density functional theory, Grand Canonical Monte Carlo) and software (e.g., LAMMPS, VASP, Quantum Espresso, RASPA)
Proficiency with molecular and quantum simulation methods (e.g., molecular dynamics, density functional theory, Grand Canonical Monte Carlo) and software (e.g., LAMMPS, VASP, Quantum Espresso, RASPA)
Proficiency with molecular and quantum simulation methods (e.g., molecular dynamics, density functional theory, Grand Canonical Monte Carlo) and software (e.g., LAMMPS, VASP, Quantum Espresso, RASPA)
This includes molecular dynamics simulations, enhanced sampling techniques, free-energy calculations, and quantum-mechanical approaches such as density functional theory (DFT). A key aspect of this ...
This includes molecular dynamics simulations, enhanced sampling techniques, free-energy calculations, and quantum-mechanical approaches such as density functional theory (DFT). A key aspect of this ...
Postdoctoral Research Position in Computational Physics at Harvard University
Cambridge, MA · On-site
$67.60K - $80K/yr
... like density-functional theory, developing interatomic potentials with various methodologies including machine learning approaches, and performing coarse-graining to obtain effective models at ...
Postdoctoral Research Position in Computational Physics at Harvard University
Cambridge, MA · On-site
$67.60K - $80K/yr
... like density-functional theory, developing interatomic potentials with various methodologies including machine learning approaches, and performing coarse-graining to obtain effective models at ...
Postdoctoral Fellow - Atomistic Simulations and AI for Materials Design
Baltimore, MD · On-site
$48.70K - $66.10K/yr
Density Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: * First-principles simulations with ...
Postdoctoral Fellow - Atomistic Simulations and AI for Materials Design
Baltimore, MD · On-site
$48.70K - $66.10K/yr
Density Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: * First-principles simulations with ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
Computational Materials Scientist
Woburn, MA · On-site +1
Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes, coatings, and electrodes. * Develop ...
Computational Materials Scientist
Woburn, MA · On-site +1
Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes, coatings, and electrodes. * Develop ...
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 ...
Quick apply
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 ...
Sr. Artificial Intelligence Lab Scientist - Material Discovery (1844)
Houston, TX · On-site
$87.30K - $119.30K/yr
... density functional theory methodologies. * Preferred candidates will have experience in the application of AI and ML approaches to material development. * Preferred candidates will be proficient in ...
Sr. Artificial Intelligence Lab Scientist - Material Discovery (1844)
Houston, TX · On-site
$87.30K - $119.30K/yr
... density functional theory methodologies. * Preferred candidates will have experience in the application of AI and ML approaches to material development. * Preferred candidates will be proficient in ...
Sr. Artificial Intelligence Lab Scientist - Material Discovery (1844)
Houston, TX · On-site
$87.30K - $119.30K/yr
... density functional theory methodologies. * Preferred candidates will have experience in the application of AI and ML approaches to material development. * Preferred candidates will be proficient in ...
Quick apply
Sr. Artificial Intelligence Lab Scientist - Material Discovery (1844)
Houston, TX · On-site
$87.30K - $119.30K/yr
... density functional theory methodologies. * Preferred candidates will have experience in the application of AI and ML approaches to material development. * Preferred candidates will be proficient in ...
Molecular Dynamics (MD), Density Functional Theory (DFT)) to understand reaction mechanisms, material properties, and degradation pathways is a plus but not mandatory. Personal Attributes:
Molecular Dynamics (MD), Density Functional Theory (DFT)) to understand reaction mechanisms, material properties, and degradation pathways is a plus but not mandatory. Personal Attributes:
... density functional theory methodologies. * Preferred candidates will have experience in the application of AI and ML approaches to material development. * Preferred candidates will be proficient in ...
... density functional theory methodologies. * Preferred candidates will have experience in the application of AI and ML approaches to material development. * Preferred candidates will be proficient in ...
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 ...
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 ...
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 ...
Quick apply
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 ...
AI Research Engineer, FAIR Chemistry
San Francisco, CA · On-site
$121.99K - $181K/yr
... density functional theory • Research and engineering experience demonstrated via publications, grants, fellowships, patents, open source code • Experience in applying AI systems to solve science ...
AI Research Engineer, FAIR Chemistry
San Francisco, CA · On-site
$121.99K - $181K/yr
... density functional theory • Research and engineering experience demonstrated via publications, grants, fellowships, patents, open source code • Experience in applying AI systems to solve science ...
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 ...
Quick apply
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 ...
Density Functional Theory information
See salary details
$21.07 is the 25th percentile. Wages below this are outliers.
$14.18 - $22.14
29% of jobs
The median wage is $25.21 / hr.
$22.14 - $30.09
55% of jobs
$30.09 - $38.05
13% of jobs
$38.05 - $46
3% of jobs
$46 - $53.96
0% of jobs
$53.96 - $61.91
0% of jobs
$61.91 - $69.86
0% of jobs
$69.86 - $77.82
0% of jobs
$77.82 - $85.77
0% of jobs
$85.77 - $93.73
0% of jobs
$93.73 - $101.68
0% of jobs
$14
$28
$101
How much do density functional theory jobs pay per hour?
As of Jun 1, 2026, the average hourly pay for density functional theory in the United States is $28.85, according to ZipRecruiter salary data. Most workers in this role earn between $20.67 and $28.85 per hour, depending on experience, location, and employer.
What is a Density Functional Theory job?
A Density Functional Theory (DFT) job typically involves using quantum mechanical modeling to study the electronic structure of materials, molecules, or surfaces. Scientists and researchers working in DFT apply computational techniques to predict material properties, chemical reactions, and electronic behaviors. These jobs are common in academia, national labs, and industries such as semiconductors, pharmaceuticals, and energy. Roles often require expertise in physics, chemistry, or materials science, along with proficiency in computational tools like VASP, Quantum ESPRESSO, or Gaussian.
What are the key skills and qualifications needed to thrive in the Density Functional Theory position, and why are they important?
To thrive in a Density Functional Theory (DFT) research or specialist role, a strong background in physics, chemistry, materials science, or a related field—often supported by a master's or PhD—is essential. Experience with quantum chemistry software (like VASP, Gaussian, or Quantum ESPRESSO), programming languages (such as Python or Fortran), and familiarity with high-performance computing environments are typically required. Strong analytical skills, meticulous attention to detail, and effective communication abilities set top candidates apart. These competencies are vital for accurately modeling complex systems, interpreting computational results, and collaborating on interdisciplinary scientific projects.
What are the typical daily responsibilities of someone working with Density Functional Theory in a research or industry setting?
Professionals specializing in Density Functional Theory commonly spend their days conducting quantum mechanical simulations, running and optimizing DFT calculations, and analyzing large datasets to understand material properties or chemical processes. They often develop or refine computational models, write and debug code, and document their findings in detailed reports or scientific publications. Collaboration is key—you'll frequently interact with experimental scientists, other theorists, and sometimes industry stakeholders to interpret results and guide research directions. This role is intellectually stimulating and highly iterative, with ample opportunities to contribute to cutting-edge discoveries in materials science, chemistry, and nanotechnology.
More about Density Functional Theory jobs
- What are the key skills and qualifications needed to thrive in the Density Functional Theory position and why are they important?
- What are the typical daily responsibilities of someone working with Density Functional Theory in a research or industry setting?
- What is a Density Functional Theory job?
- The 10 Top Types Of Density Functional Theory Jobs
What cities are hiring for Density Functional Theory jobs? Cities with the most Density Functional Theory job openings:
What are the most commonly searched types of Density Functional Theory jobs? The most popular types of Density Functional Theory jobs are:
What states have the most Density Functional Theory jobs? States with the most job openings for Density Functional Theory jobs include:
What job categories do people searching Density Functional Theory jobs look for? The top searched job categories for Density Functional Theory jobs are:
- Computational Materials Dft
- Full Time Engineering Postdoc
- Freelance Mechanical Engineering Postdoctoral
- Computational Solid Mechanics
- Remote Electrical Engineering Postdoctoral Research
- Full Time Molecular Simulation
- Senior International Agricultural Engineer
- No Experience Vlsi Dft
- Director Plant Genomics
- Full Time Research Scientist Mechanical Engineering
Full-time
Posted 25 days ago
Job description
About Vulcan Elements
Responsibilities
Vulcan Elements is manufacturing American rare-earth permanent magnets for a secure, resilient future. With a focus on national security and economic resiliency, we serve critical industries such as defense, aerospace, and automotive powering a high-technology future. Vulcan Elements is building a team of ambitious professionals committed to Mission Focus, Technical Excellence and Transparency.
As a Materials Analysis Engineer – Computational and Modeling Focus, you will utilize modeling and computational tools to support the development and optimization of materials and processes for rare-earth permanent magnet manufacturing. You will routinely work as part of cross-functional teams to support R&D and manufacturing operations, applying simulation and analysis techniques to solve complex materials engineering challenges.
Responsibilities
- Develop and execute computational models and simulations to support materials development and process optimization, including atomic simulations, phase field modeling, density functional theory (DFT), and finite element analysis (FEA).
- Apply materials and process modeling techniques to evaluate and improve manufacturing processes for NdFeB permanent magnets.
- Collaborate with cross-functional teams across R&D, manufacturing, and quality to translate modeling insights into actionable process improvements.
- Perform and interpret results from materials analytical methods such as electron microscopy, metallography, and chemical analysis to validate and inform computational models.
- Leverage machine learning tools and data-driven approaches for the analysis and exploration of material properties and process–property relationships.
- Develop and maintain simulation workflows using tools such as ANSYS and other relevant computational packages.
- Communicate findings through technical reports, presentations, and publications as appropriate.
- Stay current with advances in computational materials science and identify opportunities to apply emerging methods to company objectives.
Responsibilities and tasks outlined are not exhaustive and may change as determined by the needs of the business
Qualifications- Bachelor's degree or higher in materials science, materials engineering, or metallurgy. Closely related fields may be considered for exceptional candidates.
- Solid understanding of fundamental materials properties, behavior, diffusion, and phase transformations.
- Demonstrated experience using one or more of the following for materials analysis or design simulations: atomic simulations, phase field modeling, density functional theory, or finite element analysis.
Must be a U.S. Person due to required access to U.S. export-controlled information or facilities.
- Hands-on experience with materials analytical methods such as electron microscopy, metallography, and chemical analysis.
- Experience using machine learning tools for analysis and exploration of material properties.
- Experience applying materials and process modeling in a manufacturing or industrial setting.
- Familiarity with a variety of analyses and packages within ANSYS.
- Experience performing density functional theory (DFT) calculations.