The ONETEP linear-scaling density functional theory program

Joseph Prentice; Jolyon Aarons; James C Womack; Alice A E  Allen; Lampros Andrinopoulos; Lucian Anton; Robert A Bell; Arihant Bhandari; Gabriel A Bramley; Robert J Charlton; Rebecca J Clements; Daniel J Cole; Gabriel Constantinescu; Fabiano Corsetti; Simon Mutien-marie Dubois; Kevin K B Duff; Jose Maria Escartin; Andrea Greco; Quintin Hill; Louis P Lee; Edward Linscott; David D O'Regan; Maximillian J S Phipps; Laura E Ratcliffe; Alvaro Ruiz Serrano; Edward W Tait; Gilberto Teobaldi; Valerio Vitale; Nelson Yeung; Tim J Zuehlsdorff; Jacek Dziedzic; Peter D. Haynes; Nicholas D M  Hine; Arash A. Mostofi; Mike C.  Payne; Chris-Kriton Skylaris

doi:10.1063/5.0004445

The ONETEP linear-scaling density functional theory program

Joseph Prentice, Jolyon Aarons, James C Womack, Alice A E Allen, Lampros Andrinopoulos, Lucian Anton, Robert A Bell, Arihant Bhandari, Gabriel A Bramley, Robert J Charlton, Rebecca J Clements, Daniel J Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon Mutien-marie Dubois, Kevin K B Duff, Jose Maria Escartin, Andrea Greco, Quintin Hill, Louis P LeeEdward Linscott, David D O'Regan, Maximillian J S Phipps, Laura E Ratcliffe, Alvaro Ruiz Serrano, Edward W Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D M Hine, Arash A. Mostofi, Mike C. Payne, Chris-Kriton Skylaris^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Original language	English
Journal	The Journal of chemical physics
DOIs	https://doi.org/10.1063/5.0004445
Publication status	Published - 7 May 2020
Externally published	Yes

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Prentice, J., Aarons, J., Womack, J. C., Allen, A. A. E., Andrinopoulos, L., Anton, L., Bell, R. A., Bhandari, A., Bramley, G. A., Charlton, R. J., Clements, R. J., Cole, D. J., Constantinescu, G., Corsetti, F., Dubois, S. M., Duff, K. K. B., Escartin, J. M., Greco, A., Hill, Q., ... Skylaris, C.-K. (2020). The ONETEP linear-scaling density functional theory program. The Journal of chemical physics. https://doi.org/10.1063/5.0004445

@article{08b1ac5dec31481fbafbf364c1af0f4d,

title = "The ONETEP linear-scaling density functional theory program",

author = "Joseph Prentice and Jolyon Aarons and Womack, {James C} and Allen, {Alice A E} and Lampros Andrinopoulos and Lucian Anton and Bell, {Robert A} and Arihant Bhandari and Bramley, {Gabriel A} and Charlton, {Robert J} and Clements, {Rebecca J} and Cole, {Daniel J} and Gabriel Constantinescu and Fabiano Corsetti and Dubois, {Simon Mutien-marie} and Duff, {Kevin K B} and Escartin, {Jose Maria} and Andrea Greco and Quintin Hill and Lee, {Louis P} and Edward Linscott and O'Regan, {David D} and Phipps, {Maximillian J S} and Ratcliffe, {Laura E} and Serrano, {Alvaro Ruiz} and Tait, {Edward W} and Gilberto Teobaldi and Valerio Vitale and Nelson Yeung and Zuehlsdorff, {Tim J} and Jacek Dziedzic and Haynes, {Peter D.} and Hine, {Nicholas D M} and Mostofi, {Arash A.} and Payne, {Mike C.} and Chris-Kriton Skylaris",

year = "2020",

month = may,

day = "7",

doi = "10.1063/5.0004445",

language = "English",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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Prentice, J, Aarons, J, Womack, JC, Allen, AAE, Andrinopoulos, L, Anton, L, Bell, RA, Bhandari, A, Bramley, GA, Charlton, RJ, Clements, RJ, Cole, DJ, Constantinescu, G, Corsetti, F, Dubois, SM, Duff, KKB, Escartin, JM, Greco, A, Hill, Q, Lee, LP, Linscott, E, O'Regan, DD, Phipps, MJS, Ratcliffe, LE, Serrano, AR, Tait, EW, Teobaldi, G, Vitale, V, Yeung, N, Zuehlsdorff, TJ, Dziedzic, J, Haynes, PD, Hine, NDM, Mostofi, AA, Payne, MC & Skylaris, C-K 2020, 'The ONETEP linear-scaling density functional theory program', The Journal of chemical physics. https://doi.org/10.1063/5.0004445

TY - JOUR

T1 - The ONETEP linear-scaling density functional theory program

AU - Prentice, Joseph

AU - Aarons, Jolyon

AU - Womack, James C

AU - Allen, Alice A E

AU - Andrinopoulos, Lampros

AU - Anton, Lucian

AU - Bell, Robert A

AU - Bhandari, Arihant

AU - Bramley, Gabriel A

AU - Charlton, Robert J

AU - Clements, Rebecca J

AU - Cole, Daniel J

AU - Constantinescu, Gabriel

AU - Corsetti, Fabiano

AU - Dubois, Simon Mutien-marie

AU - Duff, Kevin K B

AU - Escartin, Jose Maria

AU - Greco, Andrea

AU - Hill, Quintin

AU - Lee, Louis P

AU - Linscott, Edward

AU - O'Regan, David D

AU - Phipps, Maximillian J S

AU - Ratcliffe, Laura E

AU - Serrano, Alvaro Ruiz

AU - Tait, Edward W

AU - Teobaldi, Gilberto

AU - Vitale, Valerio

AU - Yeung, Nelson

AU - Zuehlsdorff, Tim J

AU - Dziedzic, Jacek

AU - Haynes, Peter D.

AU - Hine, Nicholas D M

AU - Mostofi, Arash A.

AU - Payne, Mike C.

AU - Skylaris, Chris-Kriton

PY - 2020/5/7

Y1 - 2020/5/7

UR - http://dx.doi.org/10.1063/5.0004445

U2 - 10.1063/5.0004445

DO - 10.1063/5.0004445

M3 - Article

SN - 0021-9606

JO - The Journal of chemical physics

JF - The Journal of chemical physics

ER -

The ONETEP linear-scaling density functional theory program

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