The MedeA 2.12 release represents a major step forward in the prediction of the properties relating to electron transport in solids. These new capabilities are of importance to the semiconductor industry and researchers in the field of electronic materials.
MedeA 2.12 adds capabilities for the analysis of electronic charge densities, polymer simulations and model construction. MedeA 2.12 also includes a newly developed set of VASP PAW potentials that take full advantage of recent VASP developments, especially for excited state calculations.
Specifically, this update addresses:
New Electronics Capabilities:
Effective masses – complementing the existing Fermi surface visualization - this release provides new capabilities for the precise calculation of effective masses through the ability to focus the generation of fine k-meshes on specific regions of k-space thus enabling the detailed analysis of complex band structures.
The amorphous builder flowchart stage now handles arbitrary general compositions on its input stream.
New PAW potentials which improve the accuracy for excited states calculations, e.g., with the GW method. Furthermore, these potentials provide a foundation for future VASP development.
Bader analysis for the calculation of physically realistic atomic charges and atom-projected densities of states based on electronic charge density derived analysis of atom volumes.
Calculation and visualization of total and valence charge densities.
Additional flowcharts stages are available for: building host and guest systems.