Products & Features for Academic Research

QuantumATK is a complete and fully integrated software suite for atomic-scale modeling for academic research, 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 for 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.
  • 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, such as VASP, QuantumEspresso, LAMMPS, GPAW, and others.
  • Distributed Processing: Common module for all QuantumATK calculators which enables parallelization techniques such as threading and MPI for shared and distributed memory systems to split the computational workload over a number of computing nodes (CPUs) to reduce turn-around-time (TAT).
  • Python Scripting and Automatization: Component that binds all the calculators together in a common interface and allows them to synergistically work together.  It also enables users to automate and customize tasks (also in NanoLab).

QuantumATK Products for Academic Research

QuantumATK for Universities

QuantumATK for Government Labs