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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
36772008
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
28902011
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
19152014
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
12122019
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
6592005
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
2102002
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
1602009
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
1552003
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
1332020
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
1092011
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
1062011
System-size convergence of point defect properties: The case of the silicon vacancy
F Corsetti, AA Mostofi
Physical Review B 84 (3), 035209, 2011
952011
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
862002
OPTIMADE, an API for exchanging materials data
CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ...
Scientific Data 8, 217, 2021
802021
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
802017
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
782006
Subspace representations in ab initio methods for strongly correlated systems
DD O’Regan, MC Payne, AA Mostofi
Physical Review B 83 (24), 245124, 2011
772011
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
712006
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
692009
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
672005
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