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Computational Materials Dft Jobs in Reston, VA (NOW HIRING)

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Computational Materials Dft information

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$11

$17

$28

How much do computational materials dft jobs pay per hour?

As of Aug 12, 2026, the average hourly pay for computational materials dft in Reston, VA is $17.44, according to ZipRecruiter salary data. Most workers in this role earn between $13.75 and $18.27 per hour, depending on experience, location, and employer.

What are some common challenges faced by computational materials DFT researchers when collaborating with experimental teams?

Computational Materials DFT researchers often collaborate closely with experimental scientists to validate and interpret simulation results. A common challenge is effectively communicating complex theoretical concepts and computational limitations to non-specialists, which is crucial for aligning expectations and designing complementary experiments. Additionally, discrepancies between simulated and experimental data can arise due to idealized computational models or limitations in available material parameters, requiring proactive troubleshooting and iterative collaboration. Building strong interdisciplinary relationships and maintaining open channels of communication are key to overcoming these challenges.

What is the difference between Computational Materials Dft vs Computational Materials Scientist?

AspectComputational Materials DftComputational Materials Scientist
CredentialsTypically requires a PhD in materials science, physics, or chemistry with expertise in DFT methodsRequires a PhD or master's in similar fields with broader computational modeling skills
Work EnvironmentPrimarily research-focused, often in academia or R&D labs, using DFT softwareResearch and development across industries, applying various computational techniques including DFT
Industry UsageUsed for detailed electronic structure calculations of materialsApplied for material design, simulation, and analysis across multiple sectors

Computational Materials Dft specialists focus on electronic structure calculations using DFT, while Computational Materials Scientists have broader roles involving multiple computational methods for material research and development.

What is a computational materials DFT job?

Computational Materials DFT jobs involve using Density Functional Theory (DFT) and related computational methods to study and predict the properties of materials at the atomic and molecular level. Scientists and engineers in these roles use computer simulations to understand material behavior, design new materials, and optimize existing ones for applications in fields such as electronics, energy, and nanotechnology. These jobs typically require strong backgrounds in materials science, physics, chemistry, and programming, as well as experience with specialized simulation software.

What are the key skills and qualifications needed to thrive as a computational materials DFT scientist?

To thrive as a Computational Materials DFT Scientist, you need a solid background in physics, chemistry, or materials science, with advanced knowledge of quantum mechanics and DFT principles, often supported by a graduate degree. Experience with computational tools like VASP, Quantum ESPRESSO, or CASTEP, as well as proficiency in programming languages such as Python or Fortran, is typically required. Strong analytical thinking, problem-solving abilities, and effective communication skills help you interpret results and collaborate with interdisciplinary teams. Mastery of these skills enables accurate simulations, insightful data analysis, and impactful contributions to materials research and development.
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Computational Materials Dft jobs near you

Senior Quantum Computational Materials Scientist, US

Phasecraft

Washington, DC

$120K - $175K/yr

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 22 days ago

Job description

Phasecraft is the quantum algorithms company. We are building the mathematical foundations for quantum computing applications that solve real-world problems. Founded in 2019 by Toby Cubitt, Ashley Montanaro and John Morton, we are based in London and Bristol in the UK and opened an office in Washington DC in 2024, led by Steve Flammia. In 2025 we completed a $34m Series B funding round co-led by Plural, existing investor Playground Global, and Novo Holdings' Quantum Fund in its first direct quantum software investment.

Phasecraft's unprecedented access to today's best quantum computers - through partnerships with Google, IBM, Quantinuum and QuEra - provides us with unique opportunities to develop foundational IP, inform the development of next-generation quantum hardware, and accelerate commercialization of high-value breakthroughs.

One of the key applications of Phasecraft's quantum algorithms is to modelling materials and molecular systems, where we have demonstrated significant reductions in cost compared with the state-of-the-art.

On the back of these breakthroughs, we are now looking to hire a Senior Quantum Computational Materials Scientist to join our team in Washington DC. In this newly created role, you will play a key role in guiding and coordinating the materials team's research efforts in the US, working closely with the Head of the US office and the materials team lead at Phasecraft. 

The ideal candidate will have extensive experience of research in the theory and application of computational techniques to materials or chemistry simulation, with an interest in applying algorithms for quantum computers to computational materials science. Their work will contribute to Phasecraft's goal of developing quantum algorithms for near-term quantum computers, and may encompass topics such as algorithm design, optimization and implementation, resource analysis, classical and quantum simulation benchmarking. They will have the opportunity to direct and grow a portfolio of research activity across the breadth of Phasecraft's interests.

Job Description

  • Take the role of a senior member of a talented team of scientists undertaking theoretical and applied research on near-term quantum computing algorithms, applications and enabling theoretical technologies.
  • Take initiative within the team to deliver publications, presentations, patent applications and similar resulting from the research.
  • Be a focal point for Phasecraft's interaction with stakeholders on US based collaborations applying quantum computing to materials simulation and discovery.
  • Contribute to new research directions ensuring alignment with the company's overall science strategy.
  • Work within the team to promote an environment of collaboration across a small international team made up of full-time staff and affiliated PhD students.
  • Other activities as required to support the growth and success of Phasecraft.

Requirements

Essential Criteria

  • Expertise in applied and theoretical computational materials science or closely related field.
  • PhD in (ab initio) electronic structure methods, theory and computation, Chemistry, Physics, Materials Science, or a closely related field.
  • Proven track record of working independently on research projects.
  • Deep expertise and an excellent publication track-record in relevant discipline.
  • Excellent written and verbal communication skills and the ability to disseminate research results to technical and non-technical audiences.
  • A deep understanding of the requirements of different funding sources, and the ability to lead efforts and independently write effective grant applications.
  • Flexibility to work across different aspects of quantum algorithms, and to work on other tasks required to support the growth and success of the company.
  • An interest in near-term quantum computing.

  Desirable criteria

  • Experience in materials discovery and use of machine learning methods to enhance workflows.
  • Experience in DFT++ approaches, such as DMFT, DMET, GW etc.
  • Experience in high throughput materials screening applications. 
  • Demonstrable experience in leading multiple complex and collaborative scientific research projects.
  • Experience in developing and growing a team of scientists, promoting an appropriate culture for continuous improvement and knowledge exchange.
  • Enthusiasm for learning and novel research.

Benefits

  • The annual compensation range for this role is $120,000 - $175,000, depending on experience.
  • Health, Vision, Dental, Life Insurance.
  • 401(k) Plan with company matching.
  • Unlimited annual leave.

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