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
Page last modified on September 16, 2015, at 10:21 AM