Density functional theory: not working for proteins?
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Greg Lever (TCM)


Recent work questioning the applicability of pure and hybrid Kohn-Sham Density
Functional Theory (DFT) to proteins and water clusters (E. Rudberg, J. Phys.:
Condens. Mat. 2012, 24, 072202) has demonstrated vanishing HOMO-LUMO gaps
and associated lack of convergence for these systems, attributed to the
types of functional used. I will discuss how this effect in fact results due
to the treatment of the electrostatics of the system. Practical solutions
for recovering the otherwise vanishing gap when the system size is increased
will be demonstrated.