BigDFT can also be employed for calculations that go beyond Ground State. For instance, to study supramolecular structures used as organic light-emitting diode (OLED). On a host transport matrix doped with optically active guests, the charge transport parameters can be calculated on the basis of a Constrained Density Functional Theory method implemented in the linear-scaling approach of BigDFT.
J. Chem. Theory Comput. 11, 2077–2086 (2015)