Atomistic Simulation for Materials Discovery, Device Physics, and Advanced R&D
Move from material assumptions to atomistic insight. Synopsys QuantumATK helps engineering and research teams model electronic structure, transport behavior, interfaces, and materials properties before fabrication, so they can screen candidates faster, understand mechanisms more clearly, and make better downstream design decisions.
Your trusted
partner for materials and device innovation.
Synopsys QuantumATK is an atomistic simulation platform for predicting how materials and nanoscale devices behave at the electronic level. It combines first-principles methods, molecular dynamics, and high-throughput automation in one environment, helping teams evaluate materials, interfaces, and device concepts before costly experimental work begins.
For organizations investing in materials intelligence, simulation-led R&D, or next-generation product development, QuantumATK adds deeper atomic-scale insight into conductivity, thermal transport, diffusion, defects, surface reactions, and nanoscale device behavior. With NanoLab for guided setup and visualization, plus Python for automation and scale, it supports repeatable workflows across CPU and GPU infrastructure.
Screen more candidates in less time
Evaluate large design spaces efficiently using high-throughput workflows, helping teams narrow material and device options before physical testing begins.
Make better decisions with physics-based insight
Understand why a material or interface behaves the way it does—not just whether it passes or fails—so optimization efforts become more targeted and effective.
Bridge research and engineering
Use atomistic results to support broader development efforts in semiconductors, batteries, coatings, photonics, and advanced materials programs.
Improve confidence earlier in development
Identify promising directions, eliminate weak candidates, and validate hypotheses sooner, reducing late-stage surprises and wasted lab cycles.
Build scalable, repeatable workflows
Combine NanoLab usability with Python automation to make advanced simulation more accessible, more consistent, and easier to deploy across teams.
Model materials from first principles using DFT, semi-empirical methods, machine-learned potentials, and classical molecular dynamics. QuantumATK enables teams to study electronic, structural, thermal, magnetic, optical, and mechanical behavior at true atomic resolution.
This makes it well suited for evaluating band structures, defects, interfaces, heterostructures, diffusion behavior, and other mechanisms that shape real-world material performance.
Simulate quantum transport and device behavior using NEGF-based workflows to study current-voltage response, tunneling, contact resistance, electrostatics, and other critical nanoscale effects.
For semiconductor and nanoelectronics teams, this helps connect material selection and interface design to actual device-level behavior.
Screen cathode, anode, electrolyte, and interfacial materials to assess ion mobility, diffusion barriers, voltage behavior, stability, and defect sensitivity before lab work scales up.
These workflows support faster exploration of large compositional spaces and can help focus experimental resources on the most promising candidates.
Investigate adsorption, reaction pathways, activation barriers, surface reconstructions, dopants, and thin-film behavior using atomistic simulation methods suited to chemistry at surfaces and interfaces.
This enables teams to improve catalytic activity, corrosion resistance, adhesion, selectivity, and other performance drivers rooted in surface-level phenomena.
Use Python scripting and workflow automation to run repeatable screening campaigns, standardize study setup, and scale across available compute resources.
For organizations managing complex R&D pipelines, this supports more consistent decision-making and better traceability across studies.
Build, configure, visualize, and analyze atomistic models in a guided graphical environment that reduces setup friction and helps teams move faster from idea to insight.
NanoLab also makes advanced atomistic simulation more approachable for engineering groups that want strong usability alongside technical depth.
QuantumATK supports innovation across a wide range of materials-driven industries, including:
From electronic structure to system-level behavior, these workflows reflect how engineers analyze, validate, and optimize performance at the atomic scale:
QuantumATK can play a valuable role alongside Ansys in organizations that already invest in materials data, multiphysics simulation, or product development workflows. While Ansys tools help engineers evaluate system- and component-level performance, QuantumATK adds atomic-scale understanding that can strengthen material selection, explain observed behavior, and improve confidence in early-stage R&D decisions.
For teams using Ansys Granta, the connection is especially compelling. Granta helps organizations manage materials intelligence, reference data, and selection workflows, while QuantumATK adds predictive atomistic modeling for situations where measured data is incomplete, emerging materials are under evaluation, or deeper mechanism-level understanding is required.
This combination can help organizations:
For select workflows, QuantumATK can also complement broader simulation environments by supplying physics-based insight into material behavior, transport effects, and interface performance that informs later design and validation activity.
QuantumATK is powerful on its own. The real advantage comes from applying it in the right places, for the right reasons, with the right strategy behind it.
| ✓ Identify high-value atomistic simulation use cases | ✓ Bridge materials intelligence and engineering simulation |
| ✓ Strengthen Granta-based workflows with deeper insight | ✓ Align software investments with development goals |
| ✓ Turn software capability into practical value |
Whether your team is already using Granta, managing advanced materials programs, or exploring how atomistic simulation could strengthen R&D, we can help you assess the opportunity and map the right next step.
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