Edward Linscott

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Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Verified email at epfl.ch
David D. O'ReganProfessor in Physics, Trinity College Dublin, The University of DublinVerified email at tcd.ie
Nicola ColonnaSenior Scientist, Laboratory for Materials Simulations, PSIVerified email at psi.ch
Daniel J ColeNewcastle UniversityVerified email at ncl.ac.uk
Riccardo De GennaroÉcole Polytechnique Fédérale de Lausanne (EPFL)Verified email at epfl.ch
Cedric WeberKing's College LondonVerified email at kcl.ac.uk
Andrew C. BurgessPhD student, Trinity College DublinVerified email at tcd.ie
Iurii TimrovPaul Scherrer Institut (PSI)Verified email at psi.ch
Antoine GeorgesCollège de France, Paris, FranceVerified email at polytechnique.edu
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
Guy MoorePhD, UC BerkeleyVerified email at berkeley.edu
Matthew HortonLawrence Berkeley National Lab, University of California BerkeleyVerified email at lbl.gov
Martin SironUC Berkeley, Materials Science & EngineeringVerified email at berkeley.edu
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 BercxPaul Scherrer InstituteVerified email at uantwerpen.be
Leopold TalirzSchott AGVerified email at microsoft.com
Sebastiaan P. HuberÉcole Polytechnique Fédérale de Lausanne (EPFL)Verified email at sphuber.net

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	170	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	68	2018
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism GC Moore, MK Horton, E Linscott, AM Ganose, M Siron, DD O'Regan, ... Physical Review Materials 8, 014409, 2024	60	2024
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	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	25	2021
`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	19	2023
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	19	2022
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	19	2019
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	17	2023
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	16	2020
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	10	2024
Thermally activated local collapse of a flattened dipolar condensate EB Linscott, PB Blakie Physical Review A 90 (5), 053605, 2014	10	2014
The convexity condition of density-functional theory AC Burgess, E Linscott, DD O’Regan The Journal of Chemical Physics 159 (21), 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	6	2020
Tilted-Plane Structure of the Energy of Finite Quantum Systems AC Burgess, E Linscott, DD O’Regan Physical Review Letters 133 (2), 026404, 2024	4*	2024
Accurate and Efficient Computation of the Fundamental Bandgap of the Vacancy-Ordered Double Perovskite Cs₂TiBr₆ JE Ingall, E Linscott, N Colonna, AJ Page, VJ Keast The Journal of Physical Chemistry C 128 (22), 9217-9228, 2024	4	2024
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	3	2023
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
Accounting for Strong Electronic Correlation in Metalloproteins E Linscott	3	2019

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