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.
- 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.