Arash Mostofi

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	All	Since 2016
Citations	7619	5201
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Co-authors

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
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 HineReader, University of WarwickVerified email at warwick.ac.uk
Young-Su LeeKorea Institute of Science and TechnologyVerified email at kist.re.kr
Fabiano CorsettiSynopsys DenmarkVerified email at synopsys.com
Johannes LischnerImperial College LondonVerified email at imperial.ac.uk
Giovanni PizziTheory and Simulation of Materials, École Polytechnique Fédérale de Lausanne, SwitzerlandVerified email at epfl.ch
David D. O'ReganTrinity College Dublin, The University of Dublin: School of Physics, SFI AMBER Centre, and CRANNVerified email at tcd.ie
Nicholas C BristoweUniversity of DurhamVerified email at durham.ac.uk
Mark S. SennUniversity of WarwickVerified email at warwick.ac.uk
Chris AblittDepartment of Chemistry, University of WarwickVerified email at warwick.ac.uk
Adrian Sutton FRSImperial College LondonVerified email at imperial.ac.uk
Zachary A. H. GoodwinImperial College LondonVerified email at imperial.ac.uk
Jacek DziedzicSenior Research Fellow, University of SouthamptonVerified email at soton.ac.uk
Oswaldo DieguezTel Aviv UniversityVerified email at post.tau.ac.il
Joshua D. ElliottResearch Associate, School of Chemical Engineering and Analytical Science, University of ManchesterVerified email at manchester.ac.uk
Gilberto TeobaldiPrincipal Computational Scientist, Science and Technology Facilities CouncilVerified email at stfc.ac.uk
Valerio VitalePDRA, Imperial College LondonVerified email at imperial.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	2345	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	1642	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	905	2014
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	572	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	189	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	147	2009
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	139	2019
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	139	2003
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	97	2011
Minimal parameter implicit solvent model for ab initio electronic-structure calculations J Dziedzic, HH Helal, CK Skylaris, AA Mostofi, MC Payne EPL (Europhysics Letters) 95 (4), 43001, 2011	84	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	81	2002
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	73	2006
Subspace representations in ab initio methods for strongly correlated systems DD O’Regan, MC Payne, AA Mostofi Physical Review B 83 (24), 245124, 2011	66	2011
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	63	2006
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	62	2005
System-size convergence of point defect properties: The case of the silicon vacancy F Corsetti, AA Mostofi Physical Review B 84 (3), 035209, 2011	60	2011
Implementation of linear‐scaling plane wave density functional theory on parallel computers CK Skylaris, PD Haynes, AA Mostofi, MC Payne physica status solidi (b) 243 (5), 973-988, 2006	58	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), 101101, 2009	55	2009
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 Comput Biol 9 (12), e1003360, 2013	54	2013
Density kernel optimization in the ONETEP code PD Haynes, CK Skylaris, AA Mostofi, MC Payne Journal of Physics: Condensed Matter 20 (29), 294207, 2008	52	2008

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