| 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 | 1838 | 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 | 1175 | 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 | 494 | 2014 |
| 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 | 494 | 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 | 485 | 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 | 164 | 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 | 129 | 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 | 121 | 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 | 83 | 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 | 71 | 2002 |
| 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 | 69 | 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 | 64 | 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 | 57 | 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 | 56 | 2005 |
| Subspace representations in ab initio methods for strongly correlated systems DD O’Regan, MC Payne, AA Mostofi Physical Review B 83 (24), 245124, 2011 | 55 | 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 | 52 | 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 | 51 | 2009 |
| System-size convergence of point defect properties: The case of the silicon vacancy F Corsetti, AA Mostofi Physical Review B 84 (3), 035209, 2011 | 50 | 2011 |
| Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids CK Skylaris, AA Mostofi, PD Haynes, CJ Pickard, MC Payne Computer Physics Communications 140 (3), 315-322, 2001 | 48 | 2001 |
| 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 | 46 | 2013 |
Peter D HaynesImperial College LondonVerified email at imperial.ac.uk