QuantumATK - Atomistic Simulation Products

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 and plane-wave basis sets to semi-empirical models and classical force fields: conventional and machine-learned. All simulation engines share a common infrastructure for analysis, molecular dynamics and parallel performance techniques.


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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.

Effective Tools for All Levels

  • New Users: Intuitive interface with quick-and-easy access to all tools and features 
  • Experienced Users: Power of a Python scripting engine for customization and automation of tasks
  • Full support from our expert team of application engineers

Realistic Physics of Complex Materials

  • Strong capability to analyze large-scale systems 
  • Unique features for electron transport
  • This provides more realistic simulation results 

Synergistic Solutions

  • Multiple simulation methods in one platform
  • Multiphysics: electronic, optical, mechanical, thermal
  • Integration with TCAD 
  • Fast customized and novel solutions 
Atomistic Simulation Software

QuantumATK Products

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.