A pure state decomposition approach of the mixed dynamic form factor for mapping atomic orbitals

We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating the inelastic scattering of electrons in a crystal. It also leads in a natural way to a new basis that helps elucidate the underlying physics. The new method is applied to several cases to show its versatility. In particular, predictions are made for directly imaging atomic orbitals in crystals. •The mixed dynamic form factor can be interpreted as a quadratic form.•Inelastic image simulations can be simplified by diagonalizing the MDFF.•Several aspects of EMCD are immediately apparent in this representation.•Predictions about the visibility of atomic orbitals are made.