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Atomistic Simulations information

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$39K

$123.4K

$190.5K

How much do atomistic simulations jobs pay per year?

As of Jul 17, 2026, the average yearly pay for atomistic simulations in the United States is $123,399.00, according to ZipRecruiter salary data. Most workers in this role earn between $92,000.00 and $146,500.00 per year, depending on experience, location, and employer.

What are atomistic simulations?

Atomistic simulations are computational methods used to model and study the behavior of materials and molecules at the atomic scale. By simulating the interactions between individual atoms, these techniques help scientists understand material properties, chemical reactions, and biological processes. Common approaches include molecular dynamics (MD) and Monte Carlo simulations, which predict how atoms move and interact over time. Atomistic simulations are widely used in chemistry, physics, materials science, and biology to complement experimental research and design new materials.

What are the key skills and qualifications needed to thrive as an Atomistic Simulation Scientist, and why are they important?

To excel as an Atomistic Simulation Scientist, you need a strong background in physics, chemistry, or materials science, often supported by a relevant advanced degree and experience in computational modeling. Familiarity with simulation software such as LAMMPS, VASP, or GROMACS, as well as programming languages like Python or Fortran, is essential. Strong analytical thinking, problem-solving abilities, and effective communication skills help you interpret results and collaborate with interdisciplinary teams. These competencies are crucial for designing accurate simulations, deriving meaningful insights, and advancing research or product development.

What are some common challenges faced by professionals working in atomistic simulations, and how can they be addressed?

Professionals in atomistic simulations often encounter challenges such as managing large datasets, ensuring the accuracy of computational models, and optimizing simulation performance. Collaborating closely with interdisciplinary teams—including experimentalists, computational scientists, and software engineers—helps overcome these barriers. Staying updated with the latest software tools and high-performance computing resources is also essential for efficient workflow. Regularly validating simulation results against experimental data enhances credibility and reliability in findings.

What is the difference between Atomistic Simulations vs Computational Chemist?

AspectAtomistic SimulationsComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Physics, or related fields; knowledge of simulation softwareBachelor's or Master's in Chemistry, Chemical Engineering, or related; strong computational skills
Work EnvironmentResearch labs, academic institutions, industry R&DResearch labs, pharmaceutical companies, academia
Industry UsageMaterial science, nanotechnology, molecular modelingDrug discovery, material design, chemical analysis

Atomistic Simulations involve modeling materials or molecules at the atomic level using computational methods. Computational Chemists apply these techniques to solve chemical problems, often utilizing atomistic simulations as part of their work. While both roles require similar educational backgrounds and work environments, atomistic simulations focus specifically on the simulation techniques, whereas computational chemists may also include data analysis and experimental design.

More about Atomistic Simulations jobs
What cities are hiring for Atomistic Simulations jobs? Cities with the most Atomistic Simulations job openings:
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What job categories do people searching Atomistic Simulations jobs look for? The top searched job categories for Atomistic Simulations jobs are:
Atomistic Simulations jobs near you
Infographic showing various Atomistic Simulations job openings in the United States as of July 2026, with employment types broken down into 1% Locum Tenens, 14% As Needed, 12% Full Time, 70% Contract, and 3% Nights. Highlights an 96% Physical, 2% Hybrid, and 2% Remote job distribution, with an average salary of $123,399 per year, or $59.3 per hour.
Senior HPC Performance Engineer - AI for Science at Scale

Senior HPC Performance Engineer - AI for Science at Scale

Nvidia

Santa Clara, CA

$143K - $189K/yr

Full-time

Re-posted 10 days ago

Nvidia rating

9.3

Company rating: 9.3 out of 10

Based on 5 frontline employees who took The Breakroom Quiz

15th of 209 rated software companies

Job description

NVIDIA has become the platform upon which every new AI-powered application is built. We are seeking a Sr. HPC Performance engineer to join our team of scientists and engineers passionate about building the next generation of scientific machine learning (ML) frameworks. Starting with digital biology, through high performance computing (HPC) and powerful ML methods, together, we will advance NVIDIA's capacity to accelerate AI for Science and industries that depend on it.

What you'll be doing:

  • Design and implement computationally performant features for large scale, CUDA-backed ML training frameworks, using low level acceleration and scaling strategies such as kernel design, GPU porting, data structure innovations, distributed learning technologies

  • Optimize computational performance of wide range of business-critical ML models via accelerated hardware and software stack, as well as algorithmic improvements

  • Develop and maintain HPC software stack for atomistic modeling and generative machine learning in digital biology and beyond

  • Collaborate with multiple HPC, AI infrastructure, and research teams

  • Drive the testing and maintenance of the algorithms and software modules

What we need to see:

  • Advanced degree in a quantitative field such as Computer Science, Computational Biophysics, Computational Chemistry, Physics, Mathematics, or equivalent experience

  • 5+ years of relevant experience

  • Consistent track record in performance engineering as well as software design, building and packaging and launching software products, with a focus on acceleration

  • Deep understanding of parallel programming in C++, Python; programming experience CUDA or OAI Triton

  • Fluent in modern machine learning frameworks such as PyTorch, JAX, Warp

  • Experience with HPC solutions to research problems for biology or chemistry, including but not limited to atomistic simulations

  • Recognized for technical leadership contributions, capable of self-direction, and ability to learn from and teach others

  • You should display strong communication skills, be organized and self-motivated, and play well with others (be an excellent teammate!)

Ways to stand out from the crowd:

  • Contribution to major scientific AI for Science codebase with acceleration features such as new kernels

  • Familiarity with pioneering language and geometric models used in AI for Science applications in biology and chemistry

With highly competitive salaries and a comprehensive benefits package, NVIDIA is widely considered to be one of the technology industry's most desirable employers. We are an equal opportunity employer and value diversity at our company. We have some of the most forward-thinking, resourceful and talented people in the world working with us and our engineering teams are growing fast in some of the hottest state-of-the-art fields: Digital Biology, Artificial Intelligence, and Autonomous Vehicles. Are you a creative and autonomous engineer with a real passion for machine learning, computational chemistry, data science & parallel computing? If so, we want to hear from you.

Your base salary will be determined based on your location, experience, and the pay of employees in similar positions. The base salary range is 184,000 USD - 287,500 USD.

You will also be eligible for equity and benefits.

Applications for this job will be accepted at least until February 21, 2026.

This posting is for an existing vacancy.

NVIDIA uses AI tools in its recruiting processes.

NVIDIA is committed to fostering a diverse work environment and proud to be an equal opportunity employer. As we highly value diversity in our current and future employees, we do not discriminate (including in our hiring and promotion practices) on the basis of race, religion, color, national origin, gender, gender expression, sexual orientation, age, marital status, veteran status, disability status or any other characteristic protected by law.

What Nvidia employees say

Hours and flexibility

Workplace

Get the full story on Breakroom

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About Nvidia

Sourced by ZipRecruiter

NVIDIA has been transforming computer graphics, PC gaming, and accelerated computing for more than 25 years. It's a unique legacy of innovation that's fueled by great technology--and amazing people. Today, we're tapping into the unlimited potential of AI to define the next era of computing. An era in which our GPU acts as the brains of computers, robots, and self-driving cars that can understand the world. Doing what's never been done before takes vision, innovation, and the world's best talent.

Industry

Computer and electronic product manufacturing

Company size

10,000+ Employees

Headquarters location

Santa Clara, CA, US

Year founded

1993

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