Solutions for Materials Modeling

QuantumATK reduces time and cost in materials R&D by enabling more efficient simulation workflows in the screening process of new materials which can replace or guide experiments to select and optimize materials in a product system. The advanced graphical user interface and the unique completeness of methods available in QuantumATK empower our users to compute a wide range of both basic material properties, such as electronic, structural, optical, thermal, magnetic, and mechanical, as well as other characteristics which require a more complex simulation setups, e.g. electronic and thermal transport, electron-phonon coupling, piezoelectricity, thermoelectricity, and more, all within an integrated framework.

QuantumATK offers these materials modeling solutions:

  • Exploration of materials with improved properties (electronic, optical, thermal, mechanical, etc.)
  • Calculation of thermo-mechanical, thermal transport and other properties for polymer engineering
  • Prediction of the phonon-limited electron mobility of bulk materials and nanoscale systems
  • Simulation of thin film growth with various deposition techniques and thin film/surface heterostructures
  • Screening of new materials for improved catalytic activity
  • ..and many more

Highlighted Customer Testimonials

“[…QuantumATK NanoLab] provides the level of functionality and versatility that we need. [Synopsys QuantumATK] customer support has been very prompt in helping us create complex custom plug-ins. […] “

Dr. Sergey Barabash | Intermolecular Inc. 


“[…] The convenience of the single entry [NanoLab] platform to design, build, launch calculations, and characterize molecular systems using intuitive workflows and analysis tools is terrific once you’re familiar with it! […] “

Dr. Andres Jaramillo-Botero | California Institute of Technology  | 2015


“[…] Our team finds the [QuantumATK package] both easy to use and flexible and importantly, the [Synopsys QuantumATK] team is extremely responsive and committed to providing the tools we need to solve our technology problems.”

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


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.