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Laura E Ratcliff
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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
1242015
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), 204110, 2014
1152014
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
99*2017
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
942016
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), 174111, 2020
802020
Calculating optical absorption spectra for large systems using linear-scaling density functional theory
LE Ratcliff, NDM Hine, PD Haynes
Physical Review B 84 (16), 165131, 2011
762011
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
412015
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), 194110, 2020
392020
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
342016
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
252018
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), 1600153, 2017
232017
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
202017
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
192013
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), 234105, 2015
172015
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
162018
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
162016
Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer
KM Pelzer, Vzquez-Mayagoitia, LE Ratcliff, S Tretiak, RA Bair, SK Gray, ...
Chemical science 8 (4), 2597-2609, 2017
152017
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
122020
Designing a bioremediator: mechanistic models guide cellular and molecular specialization
M Zaccaria, W Dawson, V Cristiglio, M Reverberi, LE Ratcliff, T Nakajima, ...
Current Opinion in Biotechnology 62, 98-105, 2020
112020
Band structure interpolation using optimized local orbitals from linear-scaling density functional theory
LE Ratcliff, GJ Conduit, NDM Hine, PD Haynes
Physical Review B 98 (12), 125123, 2018
102018
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