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The Convexity Condition of Density-Functional Theory
Andrew C. Burgess, Edward Linscott, David D. O'Regan
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0]…
Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets
Claudia Backes, Davide Campi, Beata M. Szydlowska +9
Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distribution…
XDFT: an efficient first-principles method for neutral excitations in molecules
Subhayan Roychoudhury, Stefano Sanvito, David D. O'Regan
State-of-the-art methods for calculating neutral excitation energies are typically demanding and limited to single electron-hole pairs and their composite plasmons. Here we introdu…
Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+ based correction of self-interaction error
Glenn Moynihan, Gilberto Teobaldi, David D. O'Regan
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predo…
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
David H. P. Turban, Gilberto Teobaldi, David D. O'Regan +1
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the penta…
Renormalization of myoglobin-ligand binding energetics by quantum many-body effects
Cedric Weber, Daniel J. Cole, David D. O'Regan +1
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken…
Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U
Daniel J. Cole, David D. O'Regan, Mike C. Payne
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for co…