Topics for talks:

ndmh3

• PAW in ONETEP.
• Cutoff Coulomb / other BCs / Electrostatics in ONETEP.
• DFT+U in ONETEP.
• Ensuring accurate forces in ONETEP.

djc56

• 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.

jd

• 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.

cks

• EDFT for metallic systems

kaw

• GPU

tjz

• LR-TDDFT