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Laura E Ratcliff
Laura E Ratcliff
Lecturer, School of Chemistry, University of Bristol
Bestätigte E-Mail-Adresse bei bristol.ac.uk - Startseite
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Zitiert von
Zitiert von
Jahr
Accurate and efficient linear scaling DFT calculations with universal applicability
S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ...
Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015
1572015
Challenges in large scale quantum mechanical calculations
LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017
1492017
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
1432020
Daubechies wavelets for linear scaling density functional theory
S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ...
The Journal of chemical physics 140 (20), 2014
1302014
MADNESS: A multiresolution, adaptive numerical environment for scientific simulation
RJ Harrison, G Beylkin, FA Bischoff, JA Calvin, GI Fann, J Fosso-Tande, ...
SIAM journal on scientific computing 38 (5), S123-S142, 2016
1142016
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ...
The Journal of chemical physics 152 (19), 2020
802020
Calculating optical absorption spectra for large systems using linear-scaling density functional theory
LE Ratcliff, NDM Hine, PD Haynes
Physical Review B—Condensed Matter and Materials Physics 84 (16), 165131, 2011
762011
The potential of imogolite nanotubes as (co-) photocatalysts: a linear-scaling density functional theory study
E Poli, JD Elliott, LE Ratcliff, L Andrinopoulos, J Dziedzic, NDM Hine, ...
Journal of Physics: Condensed Matter 28 (7), 074003, 2016
452016
Toward fast and accurate evaluation of charge on-site energies and transfer integrals in supramolecular architectures using linear constrained density functional theory (CDFT …
LE Ratcliff, L Grisanti, L Genovese, T Deutsch, T Neumann, D Danilov, ...
Journal of chemical theory and computation 11 (5), 2077-2086, 2015
452015
Chemically selective alternatives to photoferroelectrics for polarization‐enhanced photocatalysis: the untapped potential of hybrid inorganic nanotubes
JD Elliott, E Poli, I Scivetti, LE Ratcliff, L Andrinopoulos, J Dziedzic, ...
Advanced Science 4 (2), 2017
332017
Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo
H Shin, A Benali, Y Luo, E Crabb, A Lopez-Bezanilla, LE Ratcliff, ...
Physical Review Materials 2 (7), 075001, 2018
322018
Roadmap on electronic structure codes in the exascale era
V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ...
Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023
272023
Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis
S Mohr, M Masella, LE Ratcliff, L Genovese
Journal of chemical theory and computation 13 (9), 4079-4088, 2017
262017
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
W Dawson, A Degomme, M Stella, T Nakajima, LE Ratcliff, L Genovese
Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (3), e1574, 2022
252022
Complexity reduction in density functional theory calculations of large systems: system partitioning and fragment embedding
W Dawson, S Mohr, LE Ratcliff, T Nakajima, L Genovese
Journal of Chemical Theory and Computation 16 (5), 2952-2964, 2020
242020
Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
LE Ratcliff, A Degomme, JA Flores-Livas, S Goedecker, L Genovese
Journal of Physics: Condensed Matter 30 (9), 095901, 2018
212018
Tackling Disorder in γ‐Ga2O3
LE Ratcliff, T Oshima, F Nippert, BM Janzen, E Kluth, R Goldhahn, ...
Advanced Materials 34 (37), 2204217, 2022
202022
Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory
EW Tait, LE Ratcliff, MC Payne, PD Haynes, NDM Hine
Journal of Physics: Condensed Matter 28 (19), 195202, 2016
202016
Ab initio calculations of the optical absorption spectra of C 60-conjugated polymer hybrids
LE Ratcliff, PD Haynes
Physical Chemistry Chemical Physics 15 (31), 13024-13031, 2013
202013
Fragment approach to constrained density functional theory calculations using Daubechies wavelets
LE Ratcliff, L Genovese, S Mohr, T Deutsch
The Journal of Chemical Physics 142 (23), 2015
192015
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