-
- Atomistic theory of twist-angle dependent intralayer and interlayer exciton properties in twisted bilayer materials
I. Maity, A. A. Mostofi, J. Lischner
Submitted [ARXIV]
- The origin of strain-induced stabilisation of superconductivity in the lanthanum cuprates
C. Keegan, M. S. Senn, N. C. Bristowe and A. A. Mostofi
Submitted [ARXIV]
- The Wannier function software ecosystem for materials simulations
A. Marrazzo, S. Beck, E. R. Margine, N. Marzari, A. A. Mostofi, J. Qiao, I. Souza, S. S. Tsirkin, J. R. Yates and G. Pizzi
Rev. Mod. Phys. (accepted) [ARXIV]
- Coexisting charge density waves in twisted bilayer NbSe2
C. T. S. Cheung, Z. A. H. Goodwin, Y. Han, J. Lu, A. A. Mostofi and J. Lischner
Nano Letters 24, 12088 (2024) [OPEN ACCESS]
- Improving the precision of work-function calculations within plane-wave density functional theory
Y. Wang, S. J. Laihonen, M. Unge and A. A. Mostofi
Electronic Structure 6, 037004 (2024) [OPEN ACCESS]
- One-dimensional magnetic conduction channels across zigzag graphene nanoribbon/hexagonal boron nitride heterojunctions
M. Pizzochero, N. V. Tepliakov, J. Lischner, A. A. Mostofi and E. Kaxiras
Nano Letters 24, 6521 (2024) [ONLINE JOURNAL | ARXIV]
- Optical properties of charged defects in monolayer MoS2
M. Aghajanian, A. A. Mostofi and J. Lischner
Electronic Structure 5, 045012 (2023) [OPEN ACCESS]
- The effect of chemistry and thermal fluctuations on charge injection barriers at aluminum/polyolefin interfaces
Y. Wang, S. J. Laihonen, M. Unge and A. A. Mostofi
J. Appl. Phys. 134, 125301 (2023) [OPEN ACCESS]
- Short vs. long range exchange interactions in twisted bilayer graphene
A. Jimeno-Pozo, Z. A. H. Goodwin, P. A. Pantaleón, V. Vitale, L. Klebl, D. M. Kennes, A. A. Mostofi, J. Lischner, F. Guinea
Adv. Physics Res. 2300048 (2023) [OPEN ACCESS]
- Dirac half-semimetallicity and antiferromagnetism in graphene nanoribbon/hexagonal boron nitride heterojunctions
N. V. Tepliakov, R. Ma, J. Lischner, E. Kaxiras, A. A. Mostofi and M. Pizzochero
Nano Letters 23, 6698 (2023) [ONLINE JOURNAL]
- Effect of Coulomb impurities on the electronic structure of magic angle twisted bilayer graphene
M. S. Ramzan, Z. A. H. Goodwin, A. A. Mostofi, A. Kuc and J. Lischner
npj 2D Mater. Appl. 7, 49 (2023) [OPEN ACCESS]
- Electrons surf phason waves in moiré bilayers
I. Maity, A. A. Mostofi and J. Lischner
Nano Letters 23, 4870 (2023) [OPEN ACCESS]
- Unveiling and Manipulating Hidden Symmetries in Graphene Nanoribbons
N. V. Tepliakov, J. Lischner, E. Kaxiras, A. A. Mostofi and M. Pizzochero
Phys. Rev. Lett. 130, 026401 (2023) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
- Structural origins of the infamous low temperature orthorhombic to low temperature tetragonal phase transition in high-Tc cuprates
J. P. Tidey, C. Keegan, N. C. Bristowe, A. A. Mostofi, Z.-M. Hong, B.-H. Chen, Y.-C. Chuang, W.-T. Chen and M. S. Senn
Phys. Rev. B 106, 085112 (2022) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
- Electronic structure of monolayer and bilayer black phosphorus with charged defects
M. Aghajanian, A. A. Mostofi and J. Lischner
Phys. Rev. Materials 6, 044002 (2022) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
- Atomistic hartree theory and crystal field of twisted double bilayer graphene near the magic angle
C. S. Cheung, Z. A. H. Goodwin, V. Vitale, J. Lischner and A. A. Mostofi
Electronic Structure 4, 025001 (2022) [OPEN ACCESS]
- Chiral valley phonons and flat phonon bands in moire materials
I. Maity, A. A. Mostofi and J. Lischner
Phys. Rev. B Letters 105, L041408 (2022) [ONLINE JOURNAL | PDF]
- Unconventional superconductivity in magic-angle twisted trilayer graphene
A. Fischer, Z. A. H. Goodwin, A. A. Mostofi, J. Lischner, D. M. Kennes, L. Klebl
npj Quantum Materials 7, 5 (2022) [OPEN ACCESS]
- Electrically-induced Dirac fermions in graphene nanoribbons
M. Pizzochero, N. V. Tepliakov, A. A. Mostofi and E. Kaxiras
Nano Letters 21, 9332 (2021) [ONLINE JOURNAL]
- Substitutional tin acceptor states in black phosphorus
M. Wentink, J. Gaberle, M. Aghajanian, J. Lischner, A. A. Mostofi, N. Curson, S. Schofield, A. Shluger and A. J. Kenyon
Journal of Physical Chemistry C 125, 22883 (2021) [ONLINE JOURNAL]
- Flat bands, electron interactions and magnetic order in magic-angle mono-trilayer graphene
Z. A. H. Goodwin, L. Klebl, V. Vitale, X. Liang, V. Gogtay, X. van Gorp, D. M. Kennes, A. A. Mostofi and J. Lischner
Phys. Rev. Materials 5, 084008 (2021) [ONLINE JOURNAL | PDF]
- Flat band properties of twisted transition metal dichalcogenide homo- and heterobilayers of MoS2, MoSe2, WS2 and WSe2
V. Vitale, K. Atalar, A. A. Mostofi and J. Lischner
2D Materials 8, 045010 (2021) [OPEN ACCESS]
- Accurate and efficient computation of optical absorption spectra of molecular crystals: the case of the polymorphs of ROY
J. C. A. Prentice and A. A. Mostofi
Journal of Chemical Theory and Computation 17, 5214 (2021) [ONLINE JOURNAL | ACS ARTICLE ON REQUEST]
- OPTIMADE, an API for exchanging materials data
C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, A. Fekete, A. Gopakumar, S. Grazulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshoj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu and X. Yang
Scientific Data 8, 217 (2021) [OPEN ACCESS | NATURE REVIEWS MATERIALS HIGHLIGHT]
- Importance of long-ranged electron-electron interactions for the magnetic phase diagram of twisted bilayer graphene
L. Klebl, Z. A. H. Goodwin, A. A. Mostofi, D. M. Kennes and J. Lischner
Phys. Rev. B 103, 195127 (2021) [ONLINE JOURNAL | PDF]
- Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene
X. Liang, Z. A. H. Goodwin, V. Vitale, F. Corsetti, A. A. Mostofi and J. Lischner
Phys. Rev. B 102, 155146 (2020) [ONLINE JOURNAL | PDF]
- Hartree theory calculations of quasiparticle properties in twisted bilayer graphene
Z. A. H. Goodwin, V. Vitale, X. Liang, A. A. Mostofi and J. Lischner
Electronic Structure 2, 034001 (2020) [OPEN ACCESS]
- The CECAM Electronic Structure Library and the modular software development paradigm
M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. Garcia, V. M. Garcia-Suarez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O’Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent and V. W. Yu.
J. Chem. Phys. 153, 024117 (2020) [ONLINE JOURNAL | ARXIV | AIP SCILIGHT]
- From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilisation
F. Pomiro, C. Ablitt, N. C. Bristowe, A. A. Mostofi, C. Won, S.-W. Cheong and M. S. Senn
Phys. Rev. B 102, 014101 (2020) [OPEN ACCESS]
- Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites
J. R. Golebiowski, J. R. Kermode, P. D. Haynes and A. A. Mostofi
Phys. Chem. Chem. Phys. 22, 12007 (2020) [ONLINE JOURNAL]
- Automated high-throughput wannierisation
V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari and A. A. Mostofi
npj Computational Materials 6, 66 (2020) [OPEN ACCESS]
- The ONETEP linear-scaling density functional theory program
J. C. A. Prentice, J. Aarons, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. J. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escartin, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O’Regan, M. J. S. Phipps, L. E. Ratcliff, A. R. Serrano, E. W. Tait, 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) [OPEN ACCESS]
- Critical role of device geometry for the phase diagram of twisted bilayer graphene
Z. A. H. Goodwin, V. Vitale, F. Corsetti, D. K. Efetov, A. A. Mostofi and J. Lischner
Phys. Rev. B 101, 165110 (2020) [ONLINE JOURNAL | PDF]
- Resonant and bound states of charged defects in two-dimensional semiconductors
M. Aghajanian, B. Schuler, K. A. Cochrane, J.-H. Lee, C. Kastl, J. B. Neaton, A. Weber-Bargioni, A. A. Mostofi and J. Lischner
Physical Review B 101, 081201(R) (2020) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
- Tolerance factor control of uniaxial negative thermal expansion in a layered perovskite
C. Ablitt, H. McCay, S. Craddock, L. Cooper, E. Reynolds, A. A. Mostofi, N. C. Bristowe, C. Murray and M. S. Senn
Chemistry of Materials 32, 605 (2020) [ONLINE JOURNAL | ACS ARTICLE ON REQUEST]
- Combining embedded mean-field theory with linear-scaling density-functional theory
J. C. A. Prentice, R. J. Charlton, A. A. Mostofi and P. D. Haynes
Journal of Chemical Theory and Computation 16, 354 (2020) [ONLINE JOURNAL | ACS ARTICLE ON REQUEST]
- Wannier90 as a community code: new features and applications
G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J.-M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A. Mostofi and J. R. Yates
J. Phys.: Condens. Matter 32, 165902 (2020) [OPEN ACCESS]
- Attractive electron-electron interactions from internal screening in magic angle twisted bilayer graphene
Z. A. H. Goodwin, F. Corsetti, A. A. Mostofi and J. Lischner
Phys. Rev. B 100, 235424 (2019) [ONLINE JOURNAL | PDF]
- Twist-angle dependence of electron correlations in moiré graphene bilayers
Z. A. H. Goodwin, F. Corsetti, A. A. Mostofi and J. Lischner
Phys. Rev. B 100, 121106(R) (2019) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
- Negative thermal expansion in high pressure layered perovskite Ca2GeO4
W.-T. Chen, C. Ablitt, N. C. Bristowe, A. A. Mostofi, T. Saito, Y. Shimakawaand and M. S. Senn
Chemical Communications 55, 2984 (2019) [OPEN ACCESS]
- Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites
J. R. Golebiowski, J. R. Kermode, A. A. Mostofi and P. D. Haynes
J. Chem. Phys. 149, 224102 (2018) [OPEN ACCESS]
- Microscopy of hydrogen and hydrogen-vacancy defect structures on graphene devices
D. Wong, Y. Wang, W. Jin, H.-Z. Tsai, A. Borwick, E. Rotenberg, R. K. Kawakami, A. Zettl, A. A. Mostofi, J. Lischner and M. F. Crommie
Phys. Rev. B 98, 155436 (2018) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
- Control of uniaxial negative thermal expansion in layered perovskites by tuning layer thickness
C. Ablitt, A. A. Mostofi, N. C. Bristowe and M. S. Senn
Frontiers in Chemistry 6, 455 (2018) [OPEN ACCESS]
- Tuning electronic properties of transition-metal dichalcogenides via defect charge
M. Aghajanian, A. A. Mostofi and J. Lischner
Scientific Reports 8, 13611 (2018) [OPEN ACCESS]
- Mechanisms of reinforcement in polymer nanocomposites
N. Molinari, A. P. Sutton and A. A. Mostofi
Phys. Chem. Chem. Phys. 20, 23085 (2018) [OPEN ACCESS]
- The origin of uniaxial negative thermal expansion in layered perovskites
C. Ablitt, S. Craddock, M. S. Senn, A. A. Mostofi and N. C. Bristowe
npj Computational Materials 3, 44 (2017) [OPEN ACCESS]
- Spatially resolving density-dependent screening around a single charged atom in graphene
D. Wong, F. Corsetti, Y. Wang, V. W. Brar, H.-Z. Tsai, Q. Wu, R. K. Kawakami, A. Zettl, A. A. Mostofi, J. Lischner and M. F. Crommie
Phys Rev B 95, 205419 (2017) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
- First-principles multiscale modelling of charged adsorbates on doped graphene
F. Corsetti, A. A. Mostofi and J. Lischner
2D Materials 4, 025070 (2017) [OPEN ACCESS]
- Molecular simulation of gas solubility in nitrile butadiene rubber
M. Khawaja, A. P. Sutton and A. A. Mostofi
J. Phys. Chem. B 121, 287 (2017) [OPEN ACCESS]
- Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization
J. Muscatello, E. A. Muller, A. A. Mostofi and A. P. Sutton
J. Membrane Sci. 527, 180 (2017) [OPEN ACCESS]
- A molecular model for HNBR with tunable cross-link density
N. Molinari, M. Khawaja, A. P. Sutton and A. A. Mostofi
J. Phys. Chem. B 120, 12700 (2016) [OPEN ACCESS]
- 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
Advanced Science 1600153 (2016) [OPEN ACCESS]
- Symmetry switching of negative thermal expansion by chemical control
M. S. Senn, C. A. Murray, X. Luo, L. Wang, F.-T. Huang, S.-W. Cheng, A. Bombardi, C. Ablitt, A. A. Mostofi and N. C. Bristowe
J. Am. Chem. Soc. 138, 5479 (2016) [OPEN ACCESS]
- The potential of imogolite nanotubes as (co-)photocatalysts: 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) [OPEN ACCESS]
- Large-scale density functional theory simulation of inorganic nanotubes: a case study on imogolite nanotubes
E. Poli, J. D. Elliott, N. D. M. Hine, A. A. Mostofi and G. Teobaldi
Mater. Res. Innov. 19, S272 (2015) [OPEN ACCESS]
- Electronic transport calculations in the ONETEP code: implementation and applications
R. A. Bell, S. M.-M. Dubois, M. C. Payne and A. A. Mostofi
Comput. Phys. Commun. 193, 78 (2015) [OPEN ACCESS]
- Does water dope carbon nanotubes?
R. A. Bell, M. C. Payne and A. A. Mostofi
J. Chem. Phys. 141, 164703 (2014) [OPEN ACCESS]
- Accelerated simulations of aromatic polymers
R. J. Broadbent, J. Spencer, A. A. Mostofi and A. P. Sutton
Molecular Simulation 112, 2672 (2014) [OPEN ACCESS]
- Improving the conductance of carbon nanotube networks through resonant momentum exchange
R. A. Bell, M. C. Payne and A. A. Mostofi
Phys. Rev. B 89, 245426 (2014) [ONLINE JOURNAL|PDF|SUPPLEMENTARY]
- An updated version of Wannier90: a tool for obtaining maximally-localised Wannier functions
A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari
Comput. Phys. Commun. 185, 2309 (2014) [ONLINE JOURNAL|PDF|CODE]
- Negative-U properties for substitutional Au in Si
F. Corsetti and A. A. Mostofi
Europhysics Letters 105, 57006 (2014) [ONLINE JOURNAL|PDF]
- A first principles study of As doping at a disordered Si-SiO2 interface
F. Corsetti and A. A. Mostofi
J. Phys.: Condens. Matter 26, 055002 (2014) [ONLINE JOURNAL|PDF]
- Dimensionality of carbon nanomaterials determines the aggregation propensity of amyloidogenic peptides: multiscale theoretical simulations
N. Todorova, A. J. Makarucha, N. D. M. Hine, A. A. Mostofi and I. Yarovsky
PLOS Computational Biology 9, e1003360 (2013) [OPEN ACCESS|PDF]
- Maximally-localized Wannier functions: theory and applications
N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza and D. Vanderbilt
Rev. Mod. Phys. 84, 1419 (2012) [ONLINE JOURNAL|PDF]
- Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
D. D. O’Regan, M. C. Payne and A. A. Mostofi
Phys. Rev. B 85, 193101 (2012) [ONLINE JOURNAL|PDF]
- Linear-scaling DFT+U with full local orbital optimization
D. D. O’Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
Phys. Rev. B 85, 085107 (2012) [ONLINE JOURNAL|PDF]
- Calculating dispersion interactions using maximally-localised Wannier functions
L. Andrinopoulos, N. D. M. Hine and A. A. Mostofi
J. Chem. Phys. 135, 154105 (2011) [ONLINE JOURNAL|PDF]
- Minimal parameter implicit solvent model for ab initio electronic structure calculations
J. Dziedzic, H. H. Helal, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
Europhysics Letters 95, 43001 (2011) [ONLINE JOURNAL|PDF]
- System-size convergence of point defect properties: the case of the silicon vacancy
F. Corsetti and A. A. Mostofi
Phys. Rev. B 84, 035209 (2011) [ONLINE JOURNAL|PDF]
- Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
M. Shelley and A. A. Mostofi
Europhysics Letters 94, 67001 (2011) [ONLINE JOURNAL|PDF]
- Subspace representations in ab initio methods for strongly correlated systems
D. D. O’Regan, M. C. Payne and A. A. Mostofi
Phys. Rev. B 83, 245124 (2011) [ONLINE JOURNAL|PDF]
- Automated quantum conductance calculations using maximally-localized Wannier functions
M. Shelley, N. Poilvert, A. A. Mostofi and N. Marzari
Comput. Phys. Commun. 182, 2174 (2011) [ONLINE JOURNAL|PDF]
- Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris, M. C. Payne and A. A. Mostofi
Phys. Rev. B 83, 195102 (2011) [ONLINE JOURNAL|PDF]
- Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra
N. D. M. Hine, P. D. Haynes, A. A. Mostofi and M. C. Payne
J. Chem. Phys. 133, 114111 (2010) [ONLINE JOURNAL|PDF]
- Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
D. D. O’Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
Phys. Rev. B 82, 081102(R) (2010) [ONLINE JOURNAL|PDF]
- A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, A. A. Mostofi, N. Marzari, R. Resta and D. Vanderbilt
J. Chem. Phys. 131, 101101 (2009) [ONLINE JOURNAL|PDF]
- Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
N. D. M. Hine, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne
Comput. Phys. Commun. 180, 1041 (2009) [ONLINE JOURNAL|PDF]
- Density kernel optimisation in the ONETEP code
P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
J. Phys.: Condens. Matter 20, 294207 (2008) [ONLINE JOURNAL|PDF]
- Wannier90: a tool for obtaining maximally-localised Wannier functions
A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari
Comput. Phys. Commun., 178, 685 (2008) [ONLINE JOURNAL|PDF]
- Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
J. Phys.: Condens. Matter 20 (6), 064209 (2008) [ONLINE JOURNAL|PDF]
- ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
Phys. Stat. Sol. (b) 243, 2489 (2006) [ONLINE JOURNAL|PDF]
- Elimination of basis set superposition error in linear-scaling density-functional theory calculations with local orbitals optimized in situ
P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
Chem. Phys. Lett. 422, 345 (2006) [ONLINE JOURNAL|PDF]
- Implementation of linear-scaling plane wave density functional theory on parallel computers
C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
Phys. Stat. Sol. (b) 243, 973 (2006) [ONLINE JOURNAL]
- ONETEP: linear-scaling density functional theory with plane-waves
P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne
J. Phys.: Conf. Ser. 26, 143 (2006) [ONLINE JOURNAL|PDF]
- Using ONETEP for accurate and efficient O(N) density functional calculations
C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
J. Phys.: Condens. Matter 17, 5757 (2005) [ONLINE JOURNAL|PDF]
- Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
J. Chem. Phys. 122, 084119 (2005) [ONLINE JOURNAL|PDF]
- Preconditioned iterative minimisation for linear-scaling electronic structure calculations
A. A. Mostofi, P. D. Haynes, C.-K. Skylaris and M. C. Payne
J. Chem. Phys. 119, 8842 (2003) [ONLINE JOURNAL|PDF]
- Nonorthogonal generalised Wannier function pseudopotential plane-wave method
C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, O. Dieguez and M. C. Payne
Phys. Rev. B 66, 035119 (2002) [ONLINE JOURNAL|PDF]
- Total-energy calculations on a real space grid with localized functions and a plane-wave basis
A. A. Mostofi, C.-K. Skylaris, P. D. Haynes and M. C. Payne
Comput. Phys. Commun. 147, 788 (2002) [ONLINE JOURNAL]
- Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, C. J. Pickard and M. C. Payne
Comput. Phys. Commun. 140, 315 (2001) [ONLINE JOURNAL|PDF]
PhD Thesis
- On linear-scaling methods for quantum mechanical first-principles calculations
A. A. Mostofi, A dissertation submitted for the degree of Doctor of Philosophy at the University of Cambridge (2003)