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
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
Johannes LischnerImperial College LondonVerified email at imperial.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. GoodwinImperial College LondonVerified email at imperial.ac.uk
Giovanni PizziTheory and Simulation of Materials, École Polytechnique Fédérale de Lausanne, SwitzerlandVerified email at epfl.ch
Valerio VitalePDRA, Imperial College LondonVerified email at imperial.ac.uk
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
David D. O'ReganTrinity College Dublin School of Physics, SFI AMBER Centre, and CRANNVerified email at tcd.ie
Adrian Sutton FRSImperial 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. 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	2858	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	2133	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	1355	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	623	2005
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	498	2019
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	202	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	157	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	148	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	105	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	101	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	82	2002
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), 174111, 2020	79	2020
System-size convergence of point defect properties: The case of the silicon vacancy F Corsetti, AA Mostofi Physical Review B 84 (3), 035209, 2011	78	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	74	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	68	2011
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	66	2005
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	65	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	61	2009
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	61	2006
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	59	2013

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