DFT Engine

A density-functional run is a total energy, a band structure, a density of states, and a set of forces that either converged or did not.

Electronic-structure work in a materials group is still, too often, a specialist code plus a folder of unlabelled charge-density pictures. Convergence, functional, k-mesh and the statement of what was actually computed live in a notebook that does not travel with the figure.

The Mimesis DFT engine (in design) will report what the Hamiltonian produced: total energy, bands, DOS, and forces, with the functional, cut-off and k-mesh sitting on the same page as the figure. It will not write a phase or a spectrum the calculation did not contain. It is not a replacement for magnetic excitations or production-scale AIMD. It is the first defensible calculation, inspectable, with an artefact another group can reopen.

What it does

• Intended: geometry, functional, cut-off and k-mesh as first-class session objects
• Intended: bands, DOS and forces only after a stated convergence
• Intended: export that names the Hamiltonian, not a screenshot of a GUI
• In design — datasets are not accepted yet