Mostofi AA - Search Results

1

The CECAM electronic structure library and the modular software development paradigm.

Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, Corsetti F, de Gironcoli S, Elena AM, García A, García-Suárez VM, Genovese L, Huhn WP, Huhs G, Kokott S, Küçükbenli E, Larsen AH, Lazzaro A, Lebedeva IV, Li Y, López-Durán D, López-Tarifa P, Lüders M, Marques MAL, Minar J, Mohr S, Mostofi AA, O'Cais A, Payne MC, Ruh T, Smith DGA, Soler JM, Strubbe DA, Tancogne-Dejean N, Tildesley D, Torrent M, Yu VW. Oliveira MJT, et al. Among authors: mostofi aa. J Chem Phys. 2020 Jul 14;153(2):024117. doi: 10.1063/5.0012901. J Chem Phys. 2020. PMID: 32668924

2

Introducing ONETEP: linear-scaling density functional simulations on parallel computers.

Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Skylaris CK, et al. Among authors: mostofi aa. J Chem Phys. 2005 Feb 22;122(8):84119. doi: 10.1063/1.1839852. J Chem Phys. 2005. PMID: 15836032

3

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

Hine ND, Haynes PD, Mostofi AA, Payne MC. Hine ND, et al. Among authors: mostofi aa. J Chem Phys. 2010 Sep 21;133(11):114111. doi: 10.1063/1.3492379. J Chem Phys. 2010. PMID: 20866130 Free article.

4

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code.

Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Skylaris CK, et al. Among authors: mostofi aa. J Phys Condens Matter. 2008 Feb 13;20(6):064209. doi: 10.1088/0953-8984/20/6/064209. Epub 2008 Jan 24. J Phys Condens Matter. 2008. PMID: 21693871

5

A first-principles study of As doping at a disordered Si-SiO2 interface.

Corsetti F, Mostofi AA. Corsetti F, et al. Among authors: mostofi aa. J Phys Condens Matter. 2014 Feb 5;26(5):055002. doi: 10.1088/0953-8984/26/5/055002. Epub 2013 Dec 12. J Phys Condens Matter. 2014. PMID: 24334566

6

Does water dope carbon nanotubes?

Bell RA, Payne MC, Mostofi AA. Bell RA, et al. Among authors: mostofi aa. J Chem Phys. 2014 Oct 28;141(16):164703. doi: 10.1063/1.4898712. J Chem Phys. 2014. PMID: 25362328 Free article.

7

Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008J. Phys.: Condens. Matter20064209).

Skylaris CK, Haynes PD, Mostofi AA, Payne MC. Skylaris CK, et al. Among authors: mostofi aa. J Phys Condens Matter. 2020 May 15;32(32). doi: 10.1088/1361-648X/ab80f6. J Phys Condens Matter. 2020. PMID: 32187578 No abstract available.

8

Corrigendum: Density kernel optimization in the ONETEP code (2008J. Phys.: Condens. Matter20294207).

Haynes PD, Skylaris CK, Mostofi AA, Payne MC. Haynes PD, et al. Among authors: mostofi aa. J Phys Condens Matter. 2020 May 5;32(30). doi: 10.1088/1361-648X/ab80f7. J Phys Condens Matter. 2020. PMID: 32187589 No abstract available.

9

Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757).

Skylaris CK, Haynes P, Mostofi AA, Payne M. Skylaris CK, et al. Among authors: mostofi aa. J Phys Condens Matter. 2020 Mar 18. doi: 10.1088/1361-648X/ab80f5. Online ahead of print. J Phys Condens Matter. 2020. PMID: 32187592

10

The ONETEP linear-scaling density functional theory program.

Prentice JCA, Aarons J, Womack JC, Allen AEA, Andrinopoulos L, Anton L, Bell RA, Bhandari A, Bramley GA, Charlton RJ, Clements RJ, Cole DJ, Constantinescu G, Corsetti F, Dubois SM, Duff KKB, Escartín JM, Greco A, Hill Q, Lee LP, Linscott E, O'Regan DD, Phipps MJS, Ratcliff LE, Serrano ÁR, Tait EW, Teobaldi G, Vitale V, Yeung N, Zuehlsdorff TJ, Dziedzic J, Haynes PD, Hine NDM, Mostofi AA, Payne MC, Skylaris CK. Prentice JCA, et al. Among authors: mostofi aa. J Chem Phys. 2020 May 7;152(17):174111. doi: 10.1063/5.0004445. J Chem Phys. 2020. PMID: 32384832

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