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Simulation engine for density functional theory (DFT) using pseudo-potentials and linear combinations of atomic orbitals (LCAO) basis sets.

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.

Module for modeling 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.

Simulation engine for DFT using pseudo-potentials and plane-wave basis sets.

Semi-empirical simulation engine using DFTB, extended H¨¹ckel, Slater-Koster, and other tight-binding models.

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.

Machine-Learned Force Fields providing near-ab initio accuracy for large realistic system sizes and dynamical simulation time-scales greatly exceeding those accessible to DFT. Benefit from the pre-trained ML FF library or develop new ML FFs using automated and efficient training and simulation workflows.

Graphical user interface (GUI) for all QuantumATK calculators. Use to build nanoscale structures, set-up simulation workflows, submit calculations on both, local and remote machines, analyze and visualize results using a rich variety of tools.

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).

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).

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.

Ensembles with a range of different thermostats and barostats. Geometry and reaction path optimizations (NEB). Flexible geometry constraints and a rich collection of analysis methods. Works seamlessly with the DFT, SemiEmpirical and ForceField.

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.

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.

Extensive list of methods for calculation of mechanical, electronic, magnetic, electrical and optical properties.