Topics for talks:
- PAW in ONETEP.
- Cutoff Coulomb / other BCs / Electrostatics in ONETEP.
- DFT+U in ONETEP.
- Ensuring accurate forces in ONETEP.
- Examples of biomolecular applications: enzymology, photosynthesis, metalloproteins and force field parameterisation.
- Mind the gap: Disappearance of the HOMO-LUMO gap in large cluster calculations and how to fix it.
- Hartree-Fock exchange and hybrid functionals in ONETEP.
- Implicit solvation in ONETEP,
- Distributed Multipole Analysis in ONETEP,
- Ongoing progress towards QM/(polarisable-MM) with ONETEP and TINKER.
- EDFT for metallic systems