Papers

Bloch’s theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals,
Riccardo De Gennaro, Nicola Colonna, EBL, and Nicola Marzari, Phys. Rev. B 106 (2022).

Many-body study of Iron (III)-bound human serum transferrin,
Hovan Lee, Cédric Weber, and EBL, J. Phys. Chem. Lett. 13 (2022).

Koopmans spectral functionals in periodic-boundary conditions,
Nicola Colonna, Riccardo De Gennaro, EBL, and Nicola Marzari, arXiv 2202.08155 (2021).

Virtual computational chemistry teaching laboratories – hands-on at a distance,
Rika Kobayashi, Theodorus P. M. Goumans, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, EBL, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan P. Huber, Carl S. Adorf, and Leopold Talirz, J. Chem. Educ. 98 (2021).

ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory,
EBL, Daniel J. Cole, Nicholas D. M. Hine, Michael C. Payne, and Cédric Weber, J. Chem. Theory Comput. 16 (2020).

The ONETEP linear-scaling density functional theory program,
Joseph C. A. Prentice, Jolyon Aarons, James C. Womack, Alice E. A. Allen, Lampros Andrinopoulos, Lucian Anton, Robert A. Bell, Arihant Bhandari, Gabriel A. Bramley, Robert J. Charlton, Rebecca J. Clements, Daniel J. Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon M.-M. Dubois, Kevin K. B. Duff, José María Escartín, Andrea Greco, Quintin Hill, Louis P. Lee, EBL, David D. O’Regan, Maximillian J. S. Phipps, Laura E. Ratcliff, Álvaro Ruiz Serrano, Edward W. Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J. Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D. M. Hine, Arash A. Mostofi, Mike C. Payne, and Chris-Kriton Skylaris, J. Chem. Phys. 152, 17 (2020).

Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge,
Mohamed Ali al-Badri, EBL, Antoine Georges, Daniel J. Cole, and Cedric Weber, Comm. Phys. 3 (2020).

Modelling a capped carbon nanotube by linear-scaling density-functional theory,
Sabrina M. Masur, EBL, and Chris J. Edgcombe, J. Electron Spectrosc. & Relat. Phenom. 241 (2020).

Analysis of a capped carbon nanotube by linear-scaling density-functional theory,
Chris Edgcombe, Sabrina Masur, Jack Whaley-Baldwin, EBL, and Crispin Barnes, Ultramicroscopy 198, 26 (2019).

Role of spin in the calculation of Hubbard U and Hund’s J parameters from first principles,
EBL, Daniel J. Cole, Michael C. Payne, and David D. O’Regan, Phys. Rev. B 98, 235157 (2018).

Thermally activated local collapse of a flattened dipolar condensate,
EBL and P. Blair Blakie, Phys. Rev. A 90, 053605 (2014).