- Emperical dispersion corrections to DFT (included in ONETEP and BigDFT).
- Developing linear scaling Hartree-Fock exchange for incorporation into ONETEP. Currently using a set of spherical waves. A quadratic scaling method using fast fourier transforms has also been developed.
- Investigating an organometallic reaction mechanism.
Papers
Hill, Quintin, and Skylaris, Chris-Kriton: Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations, Proceedings of the Royal Society A 465(2103), 669–683, March 2009 (here)