QuantumATK-M Platform

For Materials Development

QuantumATK-M is a complete and fully integrated software suite for atomic-scale modeling of materials, professionally engineered using state-of-the-art scientific and software-engineering methods. It combines the power of a Python scripting engine with the ease-of-use provided by an intuitive graphical user interface. All simulation engines share a common infrastructure for analysis, ion dynamics and parallel performance techniques. 

The platform consists of the following components:


  • DFT-LCAO: Simulation engine for density functional theory (DFT) using pseudo-potentials and linear combinations of atomic orbitals (LCAO) basis sets.
  • DFT-PlaneWave: Simulation engine for DFT using pseudo-potentials and plane-wave basis sets.
  • SemiEmpirical: Semi-empirical simulation engine using DFTB, extended Hückel, Slater-Koster, and other tight-binding models.
  • NEGF: Module for nanoscale device and transport simulations using non-equilibrium Green’s function (NEGF) methodology. Uses either DFT-LCAO or the SemiEmpirical module for describing the Hamiltonian of the system.
  • Surface Green’s Function: Module for modelling of surfaces beyond the slab approximation. Allows for treating electro-chemical reactions and surface states. Uses either DFT-LCAO or the SemiEmpirical module for describing the Hamiltonian of the system.
  • ForceField: Simulation engine for atomic-scale simulations (e.g. molecular dynamics) using classical  potentials such as bonded and reactive force fields, pair potentials, and other parameterized interaction models for atoms.


  • NanoLab: Graphical user interface (GUI) for all QuantumATK calculators.
  • NanoLab Links: Module enabling NanoLab to interface other codes.

Scripting and Parallelization

  • Python Scripting and Automatization: Component that binds the DFT, Semi-empirical and ForceField calculators together in a common interface and allows them to synergistically work together.  It enables users to automate and customize tasks (also in NanoLab).
  • Distributed Processing: Common module for all QuantumATK calculators which enables  MPI parallelization and distributed memory, in order to split the computational workload over a number of computing nodes (CPUs) to reduce turn-around-time (TAT).
  • Threaded Processing: All QuantumATK calculators allows for parallel computing using threading on shared memory systems. Threading can be combined with MPI to thread on multi-core compute nodes and connect many nodes using MPI.

Common modules

  • Ion dynamics: NVT, NPT, NVE ensembles with a range of different thermostats and barostats. Geometry and reaction path optimization (NEB) with Quasi-Newton and Fire methods. Flexible geometry constraints and a rich collection of analysis methods. Works seamlessly with the DFT, SemiEmpirical and ForceField calculators.
  • Electron-Phonon interaction: Compute deformation potentials and conductivity/mobility tensor via the Boltzmann equation. Extract Hall coefficient and Hall conductivity tensor, Seebeck coefficient and ZT. Available with the DFT-LCAO and SemiEmpirical calculators.
  • Poisson Solvers: Insert gates, dielectric regions or implicit solvent models in devices or periodic structures. Use of periodic, Dirichlet, Neumann or multipole boundary conditions. Supported by the DFT and SemiEmpirical calculators.
  • Property Calculations: Extensive list of methods for calculation of mechanical, electronic, magnetic, electrical and optical properties.

For more details, see the feature list and datasheets.

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.