Products & Features 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 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-M Products for Materials Development

Simulation Engines

Graphical User Interface (GUI)