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

As of Aug 21, 2026, the average yearly pay for density functional theory scientist in the United States is $81,521.00, according to ZipRecruiter salary data. Most workers in this role earn between $59,000.00 and $99,000.00 per year, depending on experience, location, and employer.

What is a density functional theory scientist?

A Density Functional Theory (DFT) Scientist conducts computational research using quantum mechanical simulations to study the electronic structure of materials and molecules. They develop, implement, and apply DFT methods to solve problems in physics, chemistry, and materials science. Their work often involves writing code, analyzing simulation data, and collaborating with experimental researchers to explain or predict material properties. DFT Scientists are commonly employed in academia, national laboratories, and industries such as semiconductors, energy storage, and pharmaceuticals.

What does a density functional theory scientist do?

A typical workday for a Density Functional Theory Scientist involves setting up and running computational simulations, analyzing electronic structure data, and reporting findings to colleagues or clients. You'll often spend time coding, using specialized DFT software, and preparing presentations or publications. Collaboration is common, as you may work closely with experimentalists, engineers, or other theorists to interpret results or design new research directions. The role balances independent problem-solving with teamwork, offering a dynamic environment that encourages continual learning and innovation.

What are the key skills and qualifications needed to thrive as a density functional theory scientist?

A Density Functional Theory Scientist typically holds an advanced degree in physics, chemistry, materials science, or a related field, with strong expertise in quantum mechanics and computational modeling. Proficiency with computational chemistry software (such as VASP, Quantum ESPRESSO, or Gaussian), high-performance computing environments, and programming languages like Python or Fortran is essential. Excellent problem-solving, teamwork, and communication skills help these scientists interpret results and collaborate effectively with multidisciplinary teams. These combined abilities are crucial for conducting accurate simulations, advancing scientific knowledge, and contributing to innovative materials or molecular research.

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Density Functional Theory Scientist jobs near you
Infographic showing various Density Functional Theory Scientist 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 85% Physical, 5% Hybrid, and 10% Remote job distribution, with an average salary of $81,521 per year, or $39.2 per hour.

Senior Materials Expert - AI‑Driven Materials Discovery

Siemens Energy, Inc.

Orlando, FL • On-site

Full-time

Medical, Retirement, PTO

Posted 22 days ago

Siemens Energy rating

8.3

Company rating: 8.3 out of 10

Based on 88 frontline employees who took The Breakroom Quiz

114th of 493 rated machine equipment manufacturers

Job description

A Snapshot of Your Day
As a Senior Materials Expert - AI-Driven Materials Discovery, you will lead the next generation of industrial materials innovation by leveraging artificial intelligence, advanced simulation, and emerging computing technologies to accelerate materials discovery and optimization across Siemens Energy's value chain. You will bridge materials science expertise with digital technologies by developing AI-driven workflows, computational models, and materials data platforms that reduce development time, improve performance, and enable scalable industrial solutions. Working across R&D, Engineering, IT, and business functions, you will lead interdisciplinary teams, drive strategic innovation initiatives, and translate scientific advancements into impactful applications and intellectual property.
How You'll Make an Impact
  • Lead the development and execution of AI-driven materials discovery strategies by designing machine learning models, computational simulations, and digital materials twins to predict material properties and accelerate innovation cycles
  • Develop and integrate advanced computational workflows, including AI/ML models, multi-scale simulations, density functional theory (DFT), molecular dynamics (MD), finite element modeling (FEM), and emerging quantum computing approaches to enable next-generation materials development
  • Build and manage materials data ecosystems by establishing data pipelines, supporting FAIR data standards, curating materials databases, and integrating experimental and computational datasets to improve data-driven decision-making
  • Conduct advanced materials research focused on structure-property-process relationships, including material selection, composites, polymers, alloys, metallurgy, characterization, testing, and failure analysis to support industrial applications
  • Lead interdisciplinary R&D programs by managing technical roadmaps, project milestones, research reviews, external partnerships, and collaboration across global teams, scientific networks, and innovation communities
  • Drive process innovation and knowledge development by mentoring scientists and engineers, establishing new research methodologies, communicating technical findings to leadership, and translating scientific results into scalable business solutions and intellectual property

What You Bring
  • Ph.D. or Master's degree in Materials Science, Chemical Engineering, Physics, Computer Science, Engineering, or a related technical field with a focus on computational materials science or a comparable discipline
  • 8+ years of experience leading research, engineering, or technology development projects in materials science, computational modeling, AI-driven innovation, or industrial R&D environments
  • Deep expertise in computational materials science, materials informatics, machine learning, data science, and simulation methods, with demonstrated experience applying AI/ML techniques such as neural networks, Bayesian optimization, generative models, or graph neural networks (GNNs)
  • Strong experience with materials modeling, experimental-computational integration, HPC environments, large-scale data processing, and advanced simulation techniques; knowledge of quantum computing concepts and algorithms for materials modeling preferred
  • Proven ability to lead cross-functional and matrix teams, influence stakeholders, manage complex technical programs, and translate scientific research into practical industrial applications
  • Excellent analytical, problem-solving, communication, and strategic thinking skills with the ability to collaborate effectively in a global, flexible, and innovation-focused environment; advanced English proficiency required, German language skills beneficial

Who is Siemens Energy?
At Siemens Energy, we are more than just an energy technology company. With ~100,000 dedicated employees in more than 90 countries, we develop the energy systems of the future, ensuring that the growing energy demand of the global community is met reliably and sustainably. The technologies created in our research departments and factories drive the energy transition and provide the base for one sixth of the world's electricity generation.
Our global team is committed to making sustainable, reliable, and affordable energy a reality by pushing the boundaries of what is possible. We uphold a 150-year legacy of innovation that encourages our search for people who will support our focus on decarbonization, new technologies, and energy transformation.
Find out how you can make a difference at Siemens Energy: h ttps://www.siemens-energy.com/employeevideo
Rewards
  • Career growth and development opportunities; supportive work culture
  • Company paid Health and wellness benefits
  • Paid Time Off and paid holidays
  • 401K savings plan with company match
  • Family building benefits
  • Parental leave

https://jobs.siemens-energy.com/jobs
Equal Employment Opportunity Statement
Siemens Energy and Siemens Gamesa Renewable Energy is an Equal Opportunity and Affirmative Action Employer. All qualified applicants will receive consideration for employment without regard to their race, color, creed, religion, national origin, citizenship status, ancestry, sex, age, physical or mental disability unrelated to ability, marital status, family responsibilities, pregnancy, genetic information, sexual orientation, gender expression, gender identity, transgender, sex stereotyping, order of protection status, protected veteran or military status, or an unfavorable discharge from military service, and other categories protected by federal, state or local law.
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