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Computational Vasp Jobs (NOW HIRING)

IonQ

Staff Scientist - Quantum Applications

You will play a key role in developing core IP, computational resource models, long-term roadmaps ... VASP (materials science and semiconductor applications), Synopsys LS-DYNA, HFSS, Fluent, Sentaurus ...

NCSU

Research Engineer

Raleigh, NC

Computational Modeling and Simulation: Formulate and execute reactor core and system simulations ... Strong capabilities in using MCNP, Serpent, NJOY, OpenFoam, VASP, and PHONON codes. Strong ...

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How much do computational vasp jobs pay per hour?

As of Jun 8, 2026, the average hourly pay for computational vasp in the United States is $54.93, according to ZipRecruiter salary data. Most workers in this role earn between $46.88 and $73.56 per hour, depending on experience, location, and employer.

What are the key skills and qualifications needed to thrive as a Computational VASP (Vienna Ab initio Simulation Package) Specialist, and why are they important?

To thrive as a Computational VASP Specialist, you need a solid background in computational physics, materials science, or chemistry, often supported by an advanced degree and experience with first-principles calculations. Proficiency in using VASP software, Linux/Unix systems, scripting languages (like Python or Bash), and high-performance computing resources is crucial. Strong problem-solving skills, attention to detail, and effective communication are essential soft skills for this role. These competencies enable accurate simulations, efficient workflow management, and clear collaboration with interdisciplinary research teams.

What is the difference between Computational Vasp vs Quantum Chemistry Software Developer?

AspectComputational VaspQuantum Chemistry Software Developer
Required CredentialsPhysics or materials science degree, experience with DFTChemistry or physics degree, programming skills in quantum chemistry
Work EnvironmentResearch labs, computational clustersResearch institutions, software development teams
Industry UsageMaterials science, condensed matter physicsPharmaceuticals, chemical research, academia

Computational Vasp focuses on simulating materials properties using density functional theory, primarily in materials science. Quantum Chemistry Software Developers create tools for molecular modeling and quantum calculations. While both roles involve quantum mechanics and programming, Vasp specialists typically work on materials simulations, whereas developers focus on software creation for quantum chemistry applications.

What is a Computational VASP specialist?

A Computational VASP specialist is an expert who uses the Vienna Ab initio Simulation Package (VASP) for performing quantum mechanical simulations of materials at the atomic scale. VASP is a widely used software tool in computational physics, chemistry, and materials science for modeling and predicting the properties of solids, surfaces, and molecules. Specialists in this field typically have a strong background in computational methods, quantum mechanics, and materials modeling, and they often work in research, development, or academic settings.

What are some common challenges faced by professionals working with VASP in computational research roles?

Professionals using VASP (Vienna Ab initio Simulation Package) in computational research often face challenges such as optimizing calculation parameters for accuracy versus computational cost, managing large datasets from simulations, and ensuring reproducibility of results. Additionally, they frequently need to collaborate closely with experimental teams to validate findings and may spend significant time troubleshooting input files or convergence issues. Staying updated with the latest software updates and computational techniques is also important to maintain efficient workflows.
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Computational Vasp jobs near you
Infographic showing various Computational Vasp job openings in the United States as of May 2026, with employment types broken down into 100% Contract. Highlights an 11% Physical, 88% Hybrid, and 1% Remote job distribution, with an average salary of $114,249 per year, or $54.9 per hour.
AI Research Scientist -- Agentic AI for Materials Discovery

AI Research Scientist -- Agentic AI for Materials Discovery

Meta

Redmond, WA

$184K/yr

Full-time

Posted 8 days ago

Meta rating

7.5

Company rating: 7.5 out of 10

Based on 43 frontline employees who took The Breakroom Quiz

120th of 186 rated software companies

Job description

This role sits within Meta's Reality Labs Research, in the Material and Systems Innovation team, which develops advanced materials for two of Meta's most ambitious hardware frontiers: lightweight, all-day wearable AR glasses and next-generation sensing and actuating materials for robotics. The AI Specialist will design and build LLM-orchestrated multi-agent systems that autonomously drive materials discovery pipelines — from computational screening and simulation through synthesis and characterization — across both domains. By closing this loop with agentic AI, we aim to compress discovery timelines from years to weeks, directly accelerating Meta's ability to ship breakthrough AR/VR and robotics hardware. This position bridges two of Meta's highest-priority investment areas — frontier AI and the physical systems underpinning the metaverse and embodied intelligence — and will contribute both production systems and published research at top-tier venues.
AI Research Scientist — Agentic AI for Materials Discovery Responsibilities:
  • Design, implement, and optimize LLM-orchestrated multi-agent systems for autonomous materials discovery pipelines
  • Build specialized AI sub-agents that operate within a closed-loop discovery framework
  • Integrate agentic AI workflows with computational chemistry tools (DFT, MD, Monte Carlo) and HPC infrastructure
  • Develop and fine-tune retrieval-augmented generation (RAG) systems over scientific literature corpora for real-time knowledge synthesis
  • Collaborate with materials scientists, computational chemists, and ML researchers to translate domain workflows into autonomous agent architectures
  • Evaluate and benchmark agent performance on materials discovery tasks — measuring accuracy, throughput, and synthetic viability of generated candidates
  • Contribute to open-source tooling and publish research at top-tier venues (NeurIPS, ICML, ICLR, or domain journals)

Minimum Qualifications:
  • Bachelor's degree in Computer Science, Computer Engineering, relevant technical field, or equivalent practical experience
  • PhD in AI, Computer Science, Computational Chemistry, Materials Science, or related field
  • 2+ years of experience with large language models, prompt engineering, or agentic AI frameworks (e.g., React, tool-use agents, multi-agent orchestration)
  • Demonstrated programming skills in Python and experience with ML frameworks (PyTorch, JAX, or similar)
  • Demonstrated experience in building end-to-end AI systems that integrate external tools and APIs
  • Familiarity with at least one domain: computational chemistry, molecular simulation, or materials informatics

Preferred Qualifications:
  • Experience building multi-agent or LLM-orchestrated systems for scientific applications
  • Familiarity with atomistic simulation tools (VASP, Gaussian, LAMMPS, ASE) or cheminformatics libraries
  • Publications at peer-reviewed ML or domain conferences
  • Experience with retrieval-augmented generation, knowledge graphs, or scientific literature mining
  • Understanding of crystal structure prediction, molecular dynamics, or quantum chemistry workflows
  • Experience with HPC job orchestration

About Meta:
Meta builds technologies that help people connect, find communities, and grow businesses. When Facebook launched in 2004, it changed the way people connect. Apps like Messenger, Instagram and WhatsApp further empowered billions around the world. Now, Meta is moving beyond 2D screens toward immersive experiences like augmented and virtual reality to help build the next evolution in social technology. People who choose to build their careers by building with us at Meta help shape a future that will take us beyond what digital connection makes possible today—beyond the constraints of screens, the limits of distance, and even the rules of physics.
Meta is proud to be an Equal Employment Opportunity and Affirmative Action employer. We do not discriminate based upon race, religion, color, national origin, sex (including pregnancy, childbirth, or related medical conditions), sexual orientation, gender, gender identity, gender expression, transgender status, sexual stereotypes, age, status as a protected veteran, status as an individual with a disability, or other applicable legally protected characteristics. We also consider qualified applicants with criminal histories, consistent with applicable federal, state and local law. Meta participates in the E-Verify program in certain locations, as required by law. Please note that Meta may leverage artificial intelligence and machine learning technologies in connection with applications for employment.
Meta is committed to providing reasonable accommodations for candidates with disabilities in our recruiting process. If you need any assistance or accommodations due to a disability, please let us know at accommodations-ext@meta.com.
$184,000/year to $257,000/year + bonus + equity + benefits
Individual compensation is determined by skills, qualifications, experience, and location. Compensation details listed in this posting reflect the base hourly rate, monthly rate, or annual salary only, and do not include bonus, equity or sales incentives, if applicable. In addition to base compensation, Meta offers benefits. Learn more about benefits at Meta.

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