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Arash A. Mostofi, Ph.D. - Publications

Affiliations: 
Physics Imperial College London, London, England, United Kingdom 
Area:
Condensed Matter Physics
Website:
http://www.cmth.ph.ic.ac.uk/people/a.mostofi
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59 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Maity I, Mostofi AA, Lischner J. Electrons Surf Phason Waves in Moiré Bilayers. Nano Letters. PMID 37235740 DOI: 10.1021/acs.nanolett.3c00490  0.302
2021 Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, ... ... Mostofi AA, et al. OPTIMADE, an API for exchanging materials data. Scientific Data. 8: 217. PMID 34385453 DOI: 10.1038/s41597-021-00974-z  0.421
2021 Prentice JCA, Mostofi AA. Accurate and Efficient Computation of Optical Absorption Spectra of Molecular Crystals: The Case of the Polymorphs of ROY. Journal of Chemical Theory and Computation. 17: 5214-5224. PMID 34291954 DOI: 10.1021/acs.jctc.1c00227  0.318
2020 Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, Corsetti F, de Gironcoli S, Elena AM, García A, García-Suárez VM, Genovese L, Huhn WP, Huhs G, Kokott S, ... ... Mostofi AA, et al. The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics. 153: 024117. PMID 32668924 DOI: 10.1063/5.0012901  0.544
2020 Gołębiowski JR, Kermode JR, Haynes PD, Mostofi AA. Correction: Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites. Physical Chemistry Chemical Physics : Pccp. 22: 14375. PMID 32558862 DOI: 10.1039/d0cp90135k  0.554
2020 Gołębiowski JR, Kermode JR, Haynes PD, Mostofi AA. Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites. Physical Chemistry Chemical Physics : Pccp. 22: 12007-12014. PMID 32421117 DOI: 10.1039/D0Cp01841D  0.603
2020 Prentice JCA, Aarons J, Womack JC, Allen AEA, Andrinopoulos L, Anton L, Bell RA, Bhandari A, Bramley GA, Charlton RJ, Clements RJ, Cole DJ, Constantinescu G, Corsetti F, Dubois SM, ... ... Mostofi AA, et al. The ONETEP linear-scaling density functional theory program. The Journal of Chemical Physics. 152: 174111. PMID 32384832 DOI: 10.1063/5.0004445  0.826
2020 Skylaris CK, Haynes P, Mostofi AA, Payne M. Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757). Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32187592 DOI: 10.1088/1361-648X/Ab80F5  0.705
2020 Haynes P, Skylaris CK, Mostofi AA, Payne M. Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207). Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32187589 DOI: 10.1088/1361-648X/Ab80F7  0.694
2020 Skylaris CK, Haynes P, Mostofi AA, Payne M. Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209). Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32187578 DOI: 10.1088/1361-648X/Ab80F6  0.762
2020 Aghajanian M, Schuler B, Cochrane KA, Lee J, Kastl C, Neaton JB, Weber-Bargioni A, Mostofi AA, Lischner J. Resonant and bound states of charged defects in two-dimensional semiconductors Physical Review B. 101. DOI: 10.1103/Physrevb.101.081201  0.331
2020 Vitale V, Pizzi G, Marrazzo A, Yates JR, Marzari N, Mostofi AA. Automated high-throughput Wannierisation Npj Computational Materials. 6. DOI: 10.1038/S41524-020-0312-Y  0.576
2020 Mostofi AA, Skylaris C, Haynes PD, Payne MC. Corrigendum to “Total-energy calculations on a real space grid with localised functions and a plane-wave basis” [Comput. Phys. Comm. 147/3 (2002) 788–802] Computer Physics Communications. 252: 107232. DOI: 10.1016/J.Cpc.2020.107232  0.737
2020 Skylaris C, Haynes PD, Mostofi AA, Payne MC. Implementation of linear‐scaling plane wave density functional theory on parallel computers (Phys. Status Solidi B 2006, 243, 973–988) Physica Status Solidi B-Basic Solid State Physics. 257: 2000102. DOI: 10.1002/Pssb.202000102  0.739
2020 Haynes PD, Skylaris C, Mostofi AA, Payne MC. ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves (Phys. Status Solidi B 2006, 243, 2489–2499) Physica Status Solidi B-Basic Solid State Physics. 257: 2000101. DOI: 10.1002/Pssb.202000101  0.71
2019 Prentice JCA, Charlton RJ, Mostofi AA, Haynes PD. Combining embedded mean-field theory with linear-scaling density-functional theory. Journal of Chemical Theory and Computation. PMID 31765137 DOI: 10.1021/Acs.Jctc.9B00956  0.709
2019 Pizzi G, Vitale V, Arita R, Bluegel S, Freimuth F, Géranton G, Gibertini M, Gresch D, Johnson C, Koretsune T, Ibanez J, Lee H, Lihm JM, Marchand D, Marrazzo A, ... ... Mostofi AA, et al. Wannier90 as a community code: new features and applications. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 31658458 DOI: 10.1088/1361-648X/Ab51Ff  0.603
2018 Gołębiowski JR, Kermode JR, Mostofi AA, Haynes PD. Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites. The Journal of Chemical Physics. 149: 224102. PMID 30553259 DOI: 10.1063/1.5035508  0.636
2018 Aghajanian M, Mostofi AA, Lischner J. Tuning electronic properties of transition-metal dichalcogenides via defect charge. Scientific Reports. 8: 13611. PMID 30206260 DOI: 10.1038/S41598-018-31941-1  0.346
2017 Elliott JD, Poli E, Scivetti I, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine ND, Mostofi AA, Skylaris CK, Haynes PD, Teobaldi G. Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 4: 1600153. PMID 28251044 DOI: 10.1002/Advs.201600153  0.635
2017 Wong D, Corsetti F, Wang Y, Brar VW, Tsai H, Wu Q, Kawakami RK, Zettl A, Mostofi AA, Lischner J, Crommie MF. Spatially resolving density-dependent screening around a single charged atom in graphene Physical Review B. 95. DOI: 10.1103/Physrevb.95.205419  0.305
2017 Corsetti F, Mostofi AA, Lischner J. First-principles multiscale modelling of charged adsorbates on doped graphene 2d Materials. 4: 025070. DOI: 10.1088/2053-1583/Aa6811  0.372
2016 Khawaja M, Sutton AP, Mostofi AA. Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber. The Journal of Physical Chemistry. B. PMID 27997196 DOI: 10.1021/Acs.Jpcb.6B09690  0.31
2016 Molinari N, Khawaja M, Sutton AP, Mostofi AA. Molecular Model for HNBR with Tunable Cross-Link Density. The Journal of Physical Chemistry. B. 120: 12700-12707. PMID 27973845 DOI: 10.1021/Acs.Jpcb.6B07841  0.371
2016 Poli E, Elliott JD, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine ND, Mostofi AA, Skylaris CK, Haynes PD, Teobaldi G. The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 074003. PMID 26808452 DOI: 10.1088/0953-8984/28/7/074003  0.663
2015 Poli E, Elliott JD, Hine NDM, Mostofi AA, Teobaldi G. Large-scale density functional theory simulation of inorganic nanotubes: A case study on Imogolite nanotubes Materials Research Innovations. 19: S272-S282. DOI: 10.1179/1432891715Z.0000000001560  0.515
2015 Bell RA, Dubois SMM, Payne MC, Mostofi AA. Electronic transport calculations in the onetep code: Implementation and applications Computer Physics Communications. 193: 78-88. DOI: 10.1016/J.Cpc.2015.04.002  0.662
2014 Bell RA, Payne MC, Mostofi AA. Does water dope carbon nanotubes? The Journal of Chemical Physics. 141: 164703. PMID 25362328 DOI: 10.1063/1.4898712  0.52
2014 Corsetti F, Mostofi AA. A first-principles study of As doping at a disordered Si-SiO2 interface. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 055002. PMID 24334566 DOI: 10.1088/0953-8984/26/5/055002  0.328
2014 Corsetti F, Mostofi AA. Negative-U properties for substitutional Au in Si Epl. 105. DOI: 10.1209/0295-5075/105/57006  0.364
2014 Bell RA, Payne MC, Mostofi AA. Improving the conductance of carbon nanotube networks through resonant momentum exchange Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.245426  0.48
2014 Mostofi AA, Yates JR, Pizzi G, Lee YS, Souza I, Vanderbilt D, Marzari N. An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Computer Physics Communications. DOI: 10.1016/J.Cpc.2014.05.003  0.659
2012 Marzari N, Mostofi AA, Yates JR, Souza I, Vanderbilt D. Maximally localized Wannier functions: Theory and applications Reviews of Modern Physics. 84: 1419-1475. DOI: 10.1103/Revmodphys.84.1419  0.641
2012 O'Regan DD, Payne MC, Mostofi AA. Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.193101  0.572
2012 O'Regan DD, Hine NDM, Payne MC, Mostofi AA. Linear-scaling DFT+U with full local orbital optimization Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.085107  0.65
2011 Andrinopoulos L, Hine ND, Mostofi AA. Calculating dispersion interactions using maximally localized Wannier functions. The Journal of Chemical Physics. 135: 154105. PMID 22029295 DOI: 10.1063/1.3647912  0.481
2011 Dziedzic J, Helal HH, Skylaris CK, Mostofi AA, Payne MC. Minimal parameter implicit solvent model for ab initio electronic-structure calculations Epl. 95. DOI: 10.1209/0295-5075/95/43001  0.626
2011 Shelley M, Mostofi AA. Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures Epl. 94. DOI: 10.1209/0295-5075/94/67001  0.382
2011 Corsetti F, Mostofi AA. System-size convergence of point defect properties: The case of the silicon vacancy Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.035209  0.419
2011 O'Regan DD, Payne MC, Mostofi AA. Subspace representations in ab initio methods for strongly correlated systems Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.245124  0.534
2011 Hine NDM, Robinson M, Haynes PD, Skylaris CK, Payne MC, Mostofi AA. Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.195102  0.762
2011 Shelley M, Poilvert N, Mostofi AA, Marzari N. Automated quantum conductance calculations using maximally-localised Wannier functions Computer Physics Communications. 182: 2174-2183. DOI: 10.1016/J.Cpc.2011.05.017  0.619
2010 Hine ND, Haynes PD, Mostofi AA, Payne MC. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra. The Journal of Chemical Physics. 133: 114111. PMID 20866130 DOI: 10.1063/1.3492379  0.772
2010 O'Regan DD, Hine NDM, Payne MC, Mostofi AA. Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.081102  0.617
2009 Thonhauser T, Ceresoli D, Mostofi AA, Marzari N, Resta R, Vanderbilt D. A converse approach to the calculation of NMR shielding tensors Journal of Chemical Physics. 131. DOI: 10.1063/1.3216028  0.573
2009 Hine NDM, Haynes PD, Mostofi AA, Skylaris CK, Payne MC. Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP Computer Physics Communications. 180: 1041-1053. DOI: 10.1016/J.Cpc.2008.12.023  0.774
2008 Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 064209. PMID 21693871 DOI: 10.1088/0953-8984/20/6/064209  0.771
2008 Haynes PD, Skylaris CK, Mostofi AA, Payne MC. Density kernel optimization in the ONETEP code Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/29/294207  0.765
2008 Mostofi AA, Yates JR, Lee YS, Souza I, Vanderbilt D, Marzari N. wannier90: A tool for obtaining maximally-localised Wannier functions Computer Physics Communications. 178: 685-699. DOI: 10.1016/J.Cpc.2007.11.016  0.659
2007 Mostofi AA, Haynes PD, Skylaris CK, Payne MC. ONETEP: Linear-scaling density-functional theory with plane-waves Molecular Simulation. 33: 551-555. DOI: 10.1080/08927020600932801  0.786
2006 Haynes PD, Skylaris CK, Mostofi AA, Payne MC. Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ Chemical Physics Letters. 422: 345-349. DOI: 10.1016/J.Cplett.2006.02.086  0.761
2006 Haynes PD, Skylaris CK, Mostofi AA, Payne MC. ONETEP: Linear-scaling density-functional theory with local orbitals and plane waves Physica Status Solidi (B) Basic Research. 243: 2489-2499. DOI: 10.1002/Pssb.200541457  0.781
2006 Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Implementation of linear-scaling plane wave density functional theory on parallel computers Physica Status Solidi (B) Basic Research. 243: 973-988. DOI: 10.1002/Pssb.200541328  0.75
2005 Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Introducing ONETEP: linear-scaling density functional simulations on parallel computers. The Journal of Chemical Physics. 122: 84119. PMID 15836032 DOI: 10.1063/1.1839852  0.785
2005 Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Using ONETEP for accurate and efficient script O sign(N) density functional calculations Journal of Physics Condensed Matter. 17: 5757-5769. DOI: 10.1088/0953-8984/17/37/012  0.774
2003 Mostofi AA, Haynes PD, Skylaris CK, Payne MC. Preconditioned iterative minimization for linear-scaling electronic structure calculations Journal of Chemical Physics. 119: 8842-8848. DOI: 10.1063/1.1613633  0.763
2002 Skylaris C, Mostofi AA, Haynes PD, Diéguez O, Payne MC. Nonorthogonal generalized Wannier function pseudopotential plane-wave method Physical Review B. 66. DOI: 10.1103/Physrevb.66.035119  0.77
2002 Mostofi AA, Skylaris CK, Haynes PD, Payne MC. Total-energy calculations on a real space grid with localized functions and a plane-wave basis Computer Physics Communications. 147: 788-802. DOI: 10.1016/S0010-4655(02)00461-7  0.776
2001 Skylaris CK, Mostofi AA, Haynes PD, Pickard CJ, Payne MC. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids Computer Physics Communications. 140: 315-322. DOI: 10.1016/S0010-4655(01)00248-X  0.743
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