Publications

Contributions from group members are highlighted in bold. Please see Google Scholar for an up to date list.

2021

27.  Multi-Phonon Proton Transfer Pathway in a Molecular Organic Ferroelectric Crystal
M. T. O. Okenyi, L. E. Ratcliff, and A. Walsh
accepted in Phys. Chem. Chem. Phys.,  (2021)

2020

26. A Combined Density Functional Theory and X-ray Photoelectron Spectroscopy Study of the Aromatic Amino Acids
A. Regoutz, M. S. Wolinska, N. K. Fernando, and L. E. Ratcliff
Electron Struct., 2, 044005 (2020)
Part of 2020 Emerging Leaders Special Issue

25. Flexibilities of Wavelets as a Computational Basis Set for Large-Scale Electronic Structure Calculations
L. E. Ratcliff, W. Dawson, G. Fisicaro, D. Caliste, S. Mohr, A. Degomme, B. Videau, V. Cristiglio, M. Stella, M. D’Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese
J. Chem. Phys., 152, 194110 (2020)
Part of Special Issue on Electronic Structure Software

24. The ONETEP Linear-Scaling Density Functional Theory Program
J. Aarons, J. C. A. Prentice, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escartín, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O’Regan, M. J. S. Phipps, L. E. Ratcliff, Á. Ruiz Serrano, G. Teobaldi, V. Vitale, N. Yeung, T. J. Zuehlsdorff, J. Dziedzic, P. D. Haynes, N. D. M. Hine, A. A. Mostofi, M. C. Payne, and C.-K. Skylaris
J. Chem. Phys., 152, 174111 (2020)
Part of Special Issue on Electronic Structure Software

23. Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima and L. Genovese
accepted in J. Chem. Theory Comput., 16, 2952(2020)

22. Enhancing the Flexibility of First Principles Simulations of Materials via
Wavelets in: E. Levchenko, Y. Dappe, G. Ori (Eds) Theory and Simulation in Physics for Materials Applications
L. E. Ratcliff and L. Genovese
Springer Series in Materials Science, vol 296. Springer, Cham (2020)

21. Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory
J. M. Pi, M. Stella, N. K. Fernando, A. Y. Lam, A. Regoutz and L. E. Ratcliff
J. Phys. Chem. Lett., 11, 2256 (2020)

20. Designing a Bioremediator: Mechanistic Models Guide Cellular and Molecular Specialization
M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese and B. Momeni
Cur. Opin. Biotechnol. 62, 98 (2020)

2019

19. Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra using a Multiresolution Approach
L. E. Ratcliff, W. S. Thornton, Á Vázquez Mayagoitia and N. A. Romero
J. Phys. Chem. A 123, 4465 (2019)

18. Pseudo-Fragment Approach for Extended Systems Derived from Linear-Scaling DFT
L. E. Ratcliff and L. Genovese
J. Phys.: Condens. Matter 31, 285901 (2019)

2018

17. Band Structure Interpolation using Optimized Local Orbitals from Linear-Scaling Density-Functional Theory
L. E. Ratcliff, G. J. Conduit, N. D. M. Hine and P. D. Haynes
Phys. Rev. B 98, 125123 (2018)

16. Zirconia and Hafnia Polymorphs — Ground State Structural Properties from Diffusion Monte Carlo
H. Shin, A. Benali, Y. Leo, E. Crabb, A. Lopez-Bezanilla, L. E. Ratcliff, A. M. Jokisaari and O. Heinonen
Phys. Rev. Materials 2, 075001 (2018)

15. Affordable and Accurate Large-Scale Hybrid-Functional Calculations on GPU-Accelerated Supercomputers
L. E. Ratcliff, A. Degomme, J. A. Flores-Livas, S. Goedecker and L. Genovese
J. Phys.: Condens. Matter 30, 095901 (2018)

2017

14. Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimised Minimal Basis
S. Mohr, M. Masella, L. E. Ratcliff and L. Genovese
J. Chem. Theory Comput. 13, 4079 (2017)

13. Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: the Untapped Potential of Hybrid Inorganic Nanotubes
J. D. Elliott, E. Poli, I. Scivetti, L. E. Ratcliff, L. Andrinopoulos, J. Dziedzic, N. D. M. Hine, A. A. Mostofi, C.-K. Skylaris, P. D. Haynes, and G. Teobaldi
Adv. Sci. 4, 1600153 (2017)

12. Molecular Dynamics and Charge Transport in Organic Semiconductors: A Classical Approach to Modeling Electron Transfer
K. M. Pelzer, Á. Vázquez-Mayagoitia, L. E. Ratcliff, S. Tretiak, R. A. Bair, S. K. Gray, T. Van Voorhis, R. E. Larsen and S. B. Darling
Chem. Sci. 8, 2597 (2017)

11. Challenges in Large Scale Quantum Mechanical Calculations
L. E. Ratcliff, S. Mohr, G. Huhs, T. Deutsch, M. Masella and L. Genovese
WIREs Comput. Mol. Sci. 7, e1290 (2017)

2016

10. MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
R. J. Harrison, G. Beylkin, F. A. Bischoff, J. A. Calvin, G. I. Fann, J. Fosso-Tande, D. Galindo, J. R. Hammond, R. Hartman-Baker, J. C. Hill, J. Jia, J. S. Kottmann, M-J. Y. Ou, J. Pei, L. E. Ratcliff, M. G. Reuter, A. C. Richie-Halford, N. A. Romero, H. Sekino, W. A. Shelton, B. E. Sundahl, W. S. Thornton, E. F. Valeev, Á. Vázquez-Mayagoitia, N. Vence, T. Yanai and Y. Yokoi
SIAM J. Sci. Comput. 38, S123 (2016)
Part of Special Section on Two Themes: CSE Software and Big Data in CSE

9. Simulation of Electron Energy Loss Spectra of Nanomaterials with Linear-Scaling Density Functional Theory
E. W. Tait, L. E. Ratcliff, M. C. Payne, P. D. Haynes and N. D. M. Hine
J. Phys.: Condens. Matter 28, 195202 (2016)

8. The Potential of Imogolite Nanotubes as (Co-)Photocatalyst: a Linear-Scaling Density Functional Theory Study
E. Poli, J. D. Elliott, L. E. Ratcliff, L. Andrinopoulos, J. Dziedzic, N. D. M. Hine, A. A. Mostofi, C.-K. Skylaris, P. D. Haynes and G. Teobaldi
J. Phys.: Condens. Matter 28, 074003 (2016)

2015

7. Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets
L. E. Ratcliff, L. Genovese, S. Mohr and T. Deutsch
J. Chem. Phys. 142, 234105 (2015)

6. Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory-Based Methods
L. E. Ratcliff, L. Grisanti, L. Genovese, T. Deutsch, T. Neumann, D. Danilov, W. Wenzel, D. Beljonne and J. Cornil
J. Chem. Theory Comput. 11, 2077 (2015)

5. Accurate and Efficient Linear Scaling DFT Calculations with Universal Applicability
S. Mohr, L. E. Ratcliff, L. Genovese, D. Caliste, P. Boulanger, S. Goedecker and T. Deutsch
Phys. Chem. Chem. Phys. 17, 31360 (2015)
Part of Themed Collection on Real-Space Numerical Grid Methods in Quantum Chemistry

2014

4. Daubechies Wavelets for Linear Scaling Density Functional Theory
S. Mohr, L. E. Ratcliff, P. Boulanger, L. Genovese, D. Caliste, T. Deutsch and S. Goedecker
J. Chem. Phys. 140, 204110 (2014)

2013

3. Ab initio Calculations of the Optical Absorption Spectra of C60-Conjugated Polymer Hybrids
L. E. Ratcliff and P. D. Haynes
Phys. Chem. Chem. Phys. 15, 13024 (2013)

2. Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
L. Ratcliff
Springer Theses, Springer, Berlin, Heidelberg (2013)

2011

1. Calculating Optical Absorption Spectra for Large Systems using Linear-Scaling Density-Functional Theory 
L. E. Ratcliff, N. D. M. Hine and P. D. Haynes
Phys. Rev. B 84, 165131 (2011)