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QuantumATK is fully supported and delivered in an easy-to-use interface, tailored from state-of-the-art methods, and developed by experts to the specifications of our customers. Atomic-scale modeling tools in QuantumATK range from Density Functional Theory (DFT) simulations with either LCAO and plane-wave basis sets to semi-empirical models and classical force fields: conventional and machine-learned. All simulation engines share a common infrastructure for analysis, molecular dynamics and parallel performance techniques.
QuantumATK Products
QuantumATK Calculators
DFT LCAO
Simulation engine for density functional theory (DFT) using pseudo-potentials and linear combinations of atomic orbitals (LCAO) basis sets.
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 NEGF
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.
DFT Plane Wave
Simulation engine for DFT using pseudo-potentials and plane-wave basis sets.
Semi Empirical
Semi-empirical simulation engine using DFTB, extended Hückel, Slater-Koster, and other tight-binding models.
Force Field
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.
ML Force Fields
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)
NanoLab
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.
Scripting and Parallelization
Scripting & 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
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.
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.
Other Resources
Feature Lists
For calculators, GUI, scripting, parallelization, and other common module components
Datasheets
For QuantumATK solutions, calculators, GUI, simulation of battery materials, polymers, and more
Release Notes
For the latest product release information on new and improved features and performance improvements
Semiconductor Solutions
Simulate properties of new materials, interface structures, and multilayer stacks for insights on how they impact semiconductor devices and processes before wafer-based data is available.
Material Modeling Solutions
Accelerate development of new materials for polymer, battery, solar cells, metal, glasses and other industries by simulating and analyzing a wide range of material properties
Academic Research Solution
Improve your research outcomes by performing efficient material and electronic device simulations using uniquely combined state-of-the-art methods. Benefit from an advanced GUI and Python scripting.
Highlighted Customer Testimonials
“[… The QuantumATK package] has proven to be an integral part of our studies, allowing us to explore from the atomistic level nanostructures that are directly relevant to nano-electronic technology design […] “
Prof. Jim Greer | University of Nottingham, Ningbo China Campus
“ I’ve used a lot of codes for MD, DFT and semi-empirical total energy and transport calculations in the past and I can easily say that [QuantumATK] is better by a huge margin. […] “
User from Semiconductor Industry
“[Synopsys QuantumATK Team] has managed the tour-de-force of blending high performance material modeling techniques (combining solid state physics, chemistry and molecular dynamics) with user-friendliness. […]”