QuantumATK - Atomistic Simulation Products

Atomic Scale Modeling

QuantumATK is fully supported and delivered in an easy-to-use interface, tailored from state-of-the-art methods, and developed by experts to the specifications of our customers. Atomic-scale modeling tools in QuantumATK range from density functional theory (DFT) simulations with either LCAO or plane-wave basis sets to semi-empirical models and classical force fields. All simulation engines share a common infrastructure for analysis, molecular dynamics and parallel performance techniques.

Why use QuantumATK software?

Our industry-leading atomistic simulation platform empowers the design of novel materials with best properties for new or current products and systems. Reduce R&D time and cost by replacing or guiding experiments and facilitating path finding for solving current industrial problems and developing next-generation products.

  • Easy-to-learn and use: Intuitive interface with quick-and-easy access to all tools and features, combined with the power of a Python scripting engine for customization and automation of tasks
  • Accurate and reliable: Non-Equilibrium Green’s Functions (NEGF) method for most accurate simulations of interfaces between materials (stacks, contacts, junctions), surfaces, and modeling electronic devices
  • Fast and powerful: Ability to study large and thus more realistic systems
  • Integration with TCAD: Higher level modeling/optimization of semiconductor devices, as part of the Synopsys DTCO solution
  • Customizable: Providing customized and novel solutions fast
  • Fully supported: All licenses come with full support from our expert team of application engineers.
Atomistic Simulation Software

QuantumATK Products

quantumatk platform

QuantumATK Calculators

Graphical User Interface (GUI)

Scripting and Parallelization

Common Modules

Other Resources

Highlighted Customer Testimonials

 “[… The QuantumATK package] has proven to be an integral part of our studies, allowing us to explore from the atomistic level nanostructures that are directly relevant to nano-electronic technology design […] “

Prof. Jim Greer | University of Nottingham, Ningbo China Campus


“ I’ve used a lot of codes for MD, DFT and semi-empirical total energy and transport calculations in the past and I can easily say that [QuantumATK] is better by a huge margin. […] “

User from Semiconductor Industry 


“[Synopsys QuantumATK Team] has managed the tour-de-force of blending high performance material modeling techniques (combining solid state physics, chemistry and molecular dynamics) with user-friendliness. […]”

Dr. Geoffrey Pourtois  


Learn more about QuantumATK products

Interested in applying QuantumATK software to your research? Test our software or contact us at quantumatk@synopsys.com to get more information on QuantumATK platform for atomic-scale modeling.