- Density Functional Theory (DFT)
As the fundamental ab initio method within ASAP, DFT allows for high-accuracy calculations of electronic structures, interatomic forces, and total energies. ASAP provides a seamless interface with DFT codes SIESTA and Quantum ESPRESSO, streamlining the path from setup to results. - Molecular Dynamics (MD)
ASAP performs MD simulations to study the dynamic evolution of a system over time. It supports various statistical ensembles essential for simulating realistic material behaviour at finite temperatures:
– NVE: Constant number of atoms, volume, and energy.
– NVT: Constant temperature (canonical ensemble).
– NPT: Constant pressure and temperature (isobaric-isothermal ensemble). - Non-Equilibrium Green’s Function (NEGF)
For electronic transport properties, ASAP incorporates the NEGF formalism, specifically through the TranSIESTA engine. This method is the gold standard for calculating:
– I-V Characteristics: Current-voltage relationships in nanoscale systems.
– Transmission Functions: Understanding electron flow through molecular junctions or semiconductor interfaces. - Nudged Elastic Band (NEB)
The NEB method is used to identify minimum energy paths (MEPs) and transition states between known reactants and products. This is key for calculating activation energies and providing detailed insights into chemical reaction mechanisms or atomic diffusion processes.
Not sure which method is best for your material challenge?
Whether your research requires high-accuracy DFT ground-state calculations or complex transport simulations via NEGF, our team of specialists can help you select the most efficient computational approach for your specific system.
Consult our scientific team about your modelling requirements.