Arash Mostofi

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Peter D HaynesImperial College LondonVerified email at imperial.ac.uk
Nicola MarzariChair of Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne (EPFL)Verified email at epfl.ch
Johannes LischnerImperial College LondonVerified email at imperial.ac.uk
David VanderbiltProfessor of Physics and Astronomy, Rutgers UniversityVerified email at physics.rutgers.edu
Jonathan YatesDepartment of Materials, University of OxfordVerified email at materials.ox.ac.uk
Nicholas D M HineDepartment of Physics, University of WarwickVerified email at warwick.ac.uk
Young-Su LeeKorea Institute of Science and TechnologyVerified email at kist.re.kr
Fabiano CorsettiMicrosoftVerified email at microsoft.com
Zachary A. H. GoodwinHarvard University, Imperial College LondonVerified email at seas.harvard.edu
Nicholas C BristoweUniversity of DurhamVerified email at durham.ac.uk
Mark S. SennUniversity of WarwickVerified email at warwick.ac.uk
Giovanni PizziLaboratory for Materials Simulations, Paul Scherrer Institute (PSI), Villigen PSI, SwitzerlandVerified email at psi.ch
Valerio VitaleMarie Skłodowska-Curie Fellow, University of TriesteVerified email at units.it
Chris AblittDepartment of Chemistry, University of WarwickVerified email at warwick.ac.uk
Adrian Sutton FRSImperial College LondonVerified email at imperial.ac.uk
David D. O'ReganTrinity College Dublin School of Physics, SFI AMBER Centre, and CRANNVerified email at tcd.ie
Jacek DziedzicSenior Research Fellow, University of SouthamptonVerified email at soton.ac.uk
Oswaldo DieguezTel Aviv UniversityVerified email at post.tau.ac.il
Joshua D. ElliottDiamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, Oxfordshire, UnitedVerified email at diamond.ac.uk
Gilberto TeobaldiSTFC Fellow and Group Leader, Scientific Computing Department, STFC-UKRIVerified email at stfc.ac.uk

Arash Mostofi

Departments of Materials and Physics, Imperial College London

Verified email at imperial.ac.uk - Homepage

electronic structure computational materials science condensed matter materials physics density-functional theory


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wannier90: A tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, YS Lee, I Souza, D Vanderbilt, N Marzari Computer physics communications 178 (9), 685-699, 2008	3377	2008
Maximally localized Wannier functions: Theory and applications N Marzari, AA Mostofi, JR Yates, I Souza, D Vanderbilt Reviews of Modern Physics 84 (4), 1419-1475, 2011	2643	2011
An updated version of Wannier90: a tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, G Pizzi, YS Lee, I Souza, D Vanderbilt, N Marzari Computer Physics Communications 185 (8), 2309-2310, 2014	1719	2014
Wannier90 as a community code: new features and applications G Pizzi, V Vitale, R Arita, S Blügel, F Freimuth, G Géranton, M Gibertini, ... Journal of Physics: Condensed Matter 32, 165902, 2019	955	2019
Introducing ONETEP: Linear-scaling density functional simulations on parallel computers CK Skylaris, PD Haynes, AA Mostofi, MC Payne The Journal of Chemical Physics 122, 084119, 2005	654	2005
Nonorthogonal generalized Wannier function pseudopotential plane-wave method CK Skylaris, AA Mostofi, PD Haynes, O Diéguez, MC Payne Physical Review B 66 (3), 035119, 2002	209	2002
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP NDM Hine, PD Haynes, AA Mostofi, CK Skylaris, MC Payne Computer Physics Communications 180 (7), 1041-1053, 2009	159	2009
Preconditioned iterative minimization for linear-scaling electronic structure calculations AA Mostofi, PD Haynes, CK Skylaris, MC Payne The Journal of Chemical Physics 119, 8842, 2003	154	2003
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), 2020	116	2020
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals NDM Hine, M Robinson, PD Haynes, CK Skylaris, MC Payne, AA Mostofi Physical Review B 83 (19), 195102, 2011	107	2011
Minimal parameter implicit solvent model for ab initio electronic-structure calculations J Dziedzic, HH Helal, CK Skylaris, AA Mostofi, MC Payne Europhysics Letters 95 (4), 43001, 2011	106	2011
System-size convergence of point defect properties: The case of the silicon vacancy F Corsetti, AA Mostofi Physical Review B 84 (3), 035209, 2011	91	2011
Total-energy calculations on a real space grid with localized functions and a plane-wave basis AA Mostofi, CK Skylaris, PD Haynes, MC Payne Computer Physics Communications 147 (3), 788-802, 2002	85	2002
Subspace representations in ab initio methods for strongly correlated systems DD O’Regan, MC Payne, AA Mostofi Physical Review B 83 (24), 245124, 2011	77	2011
ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves PD Haynes, CK Skylaris, AA Mostofi, MC Payne physica status solidi (b) 243 (11), 2489-2499, 2006	76	2006
Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ PD Haynes, CK Skylaris, AA Mostofi, MC Payne Chemical Physics Letters 422 (4), 345-349, 2006	68	2006
A converse approach to the calculation of NMR shielding tensors T Thonhauser, D Ceresoli, AA Mostofi, N Marzari, R Resta, D Vanderbilt The Journal of Chemical Physics 131 (10), 2009	67	2009
Using ONETEP for accurate and efficient density functional calculations CK Skylaris, PD Haynes, AA Mostofi, MC Payne Journal of Physics: Condensed Matter 17 (37), 5757, 2005	67	2005
Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides: multiscale theoretical simulations N Todorova, AJ Makarucha, NDM Hine, AA Mostofi, I Yarovsky PLoS computational biology 9 (12), e1003360, 2013	66	2013
Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization J Muscatello, EA Müller, AA Mostofi, AP Sutton Journal of Membrane Science 527, 180-190, 2017	65	2017

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