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Edward Linscott
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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
1652020
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
602018
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
412024
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
262021
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
202022
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
182019
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
162022
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
152023
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
142023
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
132020
Thermally activated local collapse of a flattened dipolar condensate
EB Linscott, PB Blakie
Physical Review A 90 (5), 053605, 2014
112014
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
72020
The convexity condition of density-functional theory
AC Burgess, E Linscott, DD O’Regan
The Journal of Chemical Physics 159 (21), 2023
62023
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
62020
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
42024
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
32022
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, 2024
22024
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
22023
Accounting for Strong Electronic Correlation in Metalloproteins
E Linscott
22019
Tilted-Plane Structure of the Energy of Finite Quantum Systems
AC Burgess, E Linscott, DD O’Regan
Physical Review Letters 133 (2), 026404, 2024
12024
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