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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…
Quantum mechanics in an evolving Hilbert space
Emilio Artacho, David D. O'Regan
Many basis sets for electronic structure calculations evolve with varying external parameters, such as moving atoms in dynamic simulations, giving rise to extra derivative terms in…
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…
Optimization of constrained density functional theory
David D. O'Regan, Gilberto Teobaldi
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It t…