Solutions for Academic Research

Improve your research outcomes - join 400 research groups from all around the world which choose QuantumATK for:

  • The unique completeness of methods: ranging from classical force fields to semi-empirical methods and density functional theory  (DFT-LCAO and DFT-PlaneWave).
  • Non-equilibrium Green’s function (NEGF) module for device and surface simulations.
  • The implementation of state-of-the-art methods within atomic-scale modeling.
  • The advanced graphical user interface (GUI) coupled with Python scripting.
  • Efficient and reliable support.

Save your and your students time by reducing barriers to start using new methods with QuantumATK NanoLab GUI.  NanoLab contains a wide variety of easy-to-use tools for building molecules, crystals, nanostructures, and atomistic devices. The NanoLab GUI can be used to access databases, set up efficient simulation workflows with QuantumATK and other codes, submit and run jobs, organize data, visualize, and analyze results, and prepare high quality figures for your publications.  

QuantumATK offers these atomic-scale modeling solutions:

  • Exploration of materials with improved properties (electronic, thermal, mechanical, etc.)
  • Modeling and optimization of metal-semiconductor contacts
  • Bandstructure and carrier transport modeling in transistor channels
  • Spintronic memory simulation
  • Modeling of novel photovoltaic materials and devices
  • 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

“[…] Based on our experience, there are several reasons why [QuantumATK]  can be considered the best tools for electron transport simulations at the atomistic scale:
It is comparably easy to learn (due to the graphical user interface [NanoLab] ).
It is quite easy to use (again due to [NanoLab]).
It has a powerful scripting interface.
The customer support is really great. […]”

Dr. Andreas Zienert | Technische Universität Chemnitz


[QuantumATK] together with [NanoLab] is an outstanding package opening the possibility to gain insights in the design and understanding of spintronic devices by including non-collinear spin options and spin-orbit interactions in the transport calculations”

Dr. Eliseo Ruiz | University of Barcelona


[…QuantumATK] has become a must use tool for our rapid prototyping of conventional and unconventional electronic/optical transport nano-devices, and for training students and postdocs on the foundations and challenges of band structure, transmission spectra, conductance, and tunneling current/voltage properties using first-principles quantum mechanics methods. […]

Dr. Andres Jaramillo-Botero |California Institute of Technology