Laura E Ratcliff
TitleCited byYear
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
802014
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
592011
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
532015
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
332016
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
272017
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
272015
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
122013
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
112016
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
112015
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
72017
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
72017
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
52017
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
52016
Optical absorption spectra calculated using linear-scaling density-functional theory
L Ratcliff
Springer Science & Business Media, 2013
52013
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
32018
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
22018
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
S Mohr, M Masella, LE Ratcliff, L Genovese
arXiv preprint arXiv:1703.06906, 2017
22017
The calculation of optical absorption spectra using linear-scaling density-functional theory
LE Ratcliff
Imperial College London, 2012
12012
Conduction NGWF optimisation and optical absorption spectra in onetep
LE Ratcliff
12011
Towards Paradigm Shifts in Electronic Structure Calculation for Large Systems: Wavelets, Fragments and Advanced Treatments of Excited States
L Ratcliff, S Mohr, T DEUTSCH, L Genovese
Bulletin of the American Physical Society, 2019
2019
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Articles 1–20