The ONETEP linear-scaling density functional theory program

The ONETEP linear-scaling density functional theory program

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthog...

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Main Authors: 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-M, 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, C-K
Format: Journal article
Language:English
Published: American Institute of Physics 2020

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