Nanoscale dimensions and increasing complexity of materials render its experimental characterization challenging and thus there is a need for atomic-level modeling to complement experimental characterization of electronic properties. Completeness of methods, ease-of-use and advanced post-processing capabilities make QuantumATK superior to other tools for calculation of electronic properties.
QuantumATK is the only code including pseudopotential-based density functional theory (DFT) methods with LCAO and plane-wave basis sets in one framework. Being fully integrated into the QuantumATK NanoLab environment, QuantumATK DFT-PlaneWave code is probably the most flexible and user friendly plane-wave code available. This makes it possible to shift seamlessly from LCAO to Plane-Wave basis sets, and, thus, easily adjust and test tradeoffs between speed and accuracy. It is also very easy to plot projections of band structure and density of states (DOS) onto atoms, spin, orbitals, or angular momenta, in any desired combination, combine plots, e.g. band structure and DOS, turn a 2D plot into a Python script, which can be modified or batch-processed.
Key Benefits of QuantumATK
- Investigate how band structure, DOS and their projections, molecular spectrum, Fermi surfaces, exchange coupling constants, spin life time, magnetic anisotropy energy, and many more electronic properties change with material composition and structure.
- Examine how defect formation energies and thermodynamic transition levels depend on the type of defect (vacancy, substitutional, interstitial), charge state and supercell repetition.
- Predict reaction mechanisms (transition states, reaction pathways, and reaction barriers) using the nudged elastic band (NEB) method with and without an electric field.