Unoccupied orbital in poly(para-phenylene)

In collaboration with Laura Ratcliff and Dr Nicholas Hine

The method implemented in ONETEP optimizes local orbitals to minimize the total energy. This does a very good job of describing the occupied electronic states that contribute to the total energy, but fails to capture the unoccupied states that are important for calculating spectra. We have devised a new algorithm for optimizing a second set of local orbitals to describe these unoccupied electronic states, form which optical absorption spectra may be calculated in excellent agreement with conventional DFT methods.

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