Edward Linscott

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David D. O'ReganTrinity College Dublin School of Physics, SFI AMBER Centre, and CRANNVerified email at tcd.ie
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Verified email at epfl.ch
Daniel J ColeNewcastle UniversityVerified email at ncl.ac.uk
Cedric WeberKing's College LondonVerified email at kcl.ac.uk
Nicola ColonnaSenior Scientist, Laboratory for Materials Simulations, PSIVerified email at psi.ch
Riccardo De GennaroÉcole Polytechnique Fédérale de Lausanne (EPFL)Verified email at epfl.ch
Iurii TimrovPaul Scherrer Institut (PSI)Verified email at psi.ch
Dr C.J. EdgcombeTFM Group, Dept of Physics, University of CambridgeVerified email at cam.ac.uk
Carl Simon AdorfSenior Software Engineer, NVIDIAVerified email at umich.edu
Giovanni PizziLaboratory for Materials Simulations, Paul Scherrer Institute (PSI), Villigen PSI, SwitzerlandVerified email at psi.ch
Marnik BercxUniversity of AntwerpVerified email at uantwerpen.be
Leopold TalirzSchott AGVerified email at microsoft.com
Sebastiaan P. HuberÉcole Polytechnique Fédérale de Lausanne (EPFL)Verified email at sphuber.net
Francisco RamírezEPFLVerified email at epfl.ch
Rika KobayashiAcademic Consultant, Australian National UniversityVerified email at anu.edu.au
Antoine GeorgesCollège de France, Paris, FranceVerified email at polytechnique.edu
Andrew C. BurgessPhD student, Trinity College DublinVerified email at tcd.ie
Mohamed Ali Al-BadriUCLVerified email at ucl.ac.uk
Kristin Aslaug Persson (nee Einarsdott...Department of Materials Science and Engineering, UC BerkeleyVerified email at berkeley.edu
Alex GanoseImperial College LondonVerified email at imperial.ac.uk

Edward Linscott

Paul Scherrer Institute, Switzerland

Verified email at psi.ch - Homepage

Computational physics Electronic structure Density functional theory Koopmans functionals DFT+U


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The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ... The Journal of chemical physics 152 (17), 2020	132	2020
Role of spin in the calculation of Hubbard and Hund's parameters from first principles EB Linscott, DJ Cole, MC Payne, DD O'Regan Physical Review B 98, 235157, 2018	57	2018
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism GC Moore, MK Horton, AM Ganose, M Siron, E Linscott, DD O'Regan, ... arXiv preprint arXiv:2201.04213, 2022	25	2022
Virtual computational chemistry teaching laboratories—hands-on at a distance R Kobayashi, TPM Goumans, NO Carstensen, TM Soini, N Marzari, ... Journal of Chemical Education 98 (10), 3163-3171, 2021	23	2021
Analysis of a capped carbon nanotube by linear-scaling density-functional theory CJ Edgcombe, SM Masur, EB Linscott, JAJ Whaley-Baldwin, CHW Barnes Ultramicroscopy 198, 26-32, 2019	18	2019
Koopmans spectral functionals in periodic boundary conditions N Colonna, R De Gennaro, E Linscott, N Marzari Journal of Chemical Theory and Computation 18 (9), 5435-5448, 2022	14	2022
Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals R De Gennaro, N Colonna, E Linscott, N Marzari Physical Review B 106 (3), 035106, 2022	14	2022
Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge MA al-Badri, E Linscott, A Georges, DJ Cole, C Weber Communications Physics 3 (1), 4, 2020	11	2020
Thermally activated local collapse of a flattened dipolar condensate EB Linscott, PB Blakie Physical Review A 90 (5), 053605, 2014	10	2014
`koopmans`: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals EB Linscott, N Colonna, R De Gennaro, NL Nguyen, G Borghi, A Ferretti, ... Journal of Chemical Theory and Computation 19 (20), 7097-7111, 2023	8	2023
DFT+U-type functional derived to explicitly address the flat plane condition AC Burgess, E Linscott, DD O'Regan Physical Review B 107 (12), L121115, 2023	8	2023
ONETEP + TOSCAM: Uniting dynamical mean field theory and linear-scaling density functional theory EB Linscott, DJ Cole, NDM Hine, MC Payne, C Weber Journal of Chemical Theory and Computation, 2020	7	2020
Modelling a capped carbon nanotube by linear-scaling density-functional theory SM Masur, EB Linscott, CJ Edgcombe Journal of Electron Spectroscopy and Related Phenomena 241, 146896, 2020	5	2020
Many-Body Study of Iron (III)-Bound Human Serum Transferrin H Lee, C Weber, EB Linscott The Journal of Physical Chemistry Letters 13 (20), 4419-4425, 2022	3	2022
The convexity condition of density-functional theory AC Burgess, E Linscott, DD O’Regan The Journal of Chemical Physics 159 (21), 2023	2	2023
Accounting for Strong Electronic Correlation in Metalloproteins E Linscott	2	2019
On-site and intersite Hubbard corrections in magnetic monolayers: The case of and F Haddadi, E Linscott, I Timrov, N Marzari, M Gibertini Physical Review Materials 8 (1), 014007, 2024	1	2024
The tilted-plane structure of the energy of open quantum systems AC Burgess, E Linscott, DD O'Regan arXiv preprint arXiv:2307.16003, 2023	1	2023
Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom Y Schubert, N Marzari, E Linscott The Journal of Chemical Physics 158 (14), 2023	1	2023
Non-Zero Temperature Theory for Ultra-Cold Dipolar Bose Gases E Linscott University of Otago, 2013		2013

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