14 citations · 25 across the 5 of their papers we have counts for
5 papers
Validity of DFT+U band gaps in all its known functional forms
Andrew C. Burgess, David D. O'Regan
The Density Functional Theory plus Hubbard U (DFT+U) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of tr…
Accurate bandgaps of photovoltaic kesterites from first-principles DFT+U
Andrew C. Burgess, Lórien MacEnulty, Ethan D'Arcy +2
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is fr…
Flat-plane based double-counting free and parameter free many-body DFT+U
Andrew C. Burgess, David D. O'Regan
Burgess et al. have recently introduced the BLOR corrective exchange-correlation functional that is, by construction, the unique simplified rotationally-invariant DFT+U functional…
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]…
The tilted-plane structure of the energy of finite quantum systems
Andrew C. Burgess, Edward Linscott, David D. O'Regan
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. T…