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Arash Mostofi
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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
28582008
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
21332011
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
13552014
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
6232005
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
4982019
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
2022002
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
1572009
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
1482003
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
1052011
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
1012011
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
822002
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
792020
System-size convergence of point defect properties: The case of the silicon vacancy
F Corsetti, AA Mostofi
Physical Review B 84 (3), 035209, 2011
782011
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
742006
Subspace representations in ab initio methods for strongly correlated systems
DD O’Regan, MC Payne, AA Mostofi
Physical Review B 83 (24), 245124, 2011
682011
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
662005
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
652006
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
612009
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
612006
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
592013
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Articles 1–20