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Parallel fast Fourier transforms for electronic structure calculations
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper4.html25 Feb 2005: Computer Physics Communications 130, 130-136 (2000). Parallel fast Fourier transforms for electronic structure calculations. Peter D. Haynes and Michel Côté. Theory of Condensed Matter, Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, U.K. -
Localised spherical-wave basis set...
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper1.html25 Feb 2005: Computer Physics Communications 102, 17-27 (1997). Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations. P. D. Haynes and M. C. Payne. Theory of Condensed Matter, Cavendish Laboratory, Madingley Road, Cambridge, CB3 -
Corrected penalty-functional method...
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper2.html25 Feb 2005: Physical Review B 59, 12173-12176 (1999). Corrected penalty-functional method for linear-scaling calculations within density-functional theory. P. D. Haynes and M. C. Payne. Theory of Condensed Matter, Cavendish Laboratory, Madingley Road, Cambridge, -
Accurate kinetic energy evaluation in electronic structure…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper9.html25 Feb 2005: Computer Physics Communications 140, 315 (2001). Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids. C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, C. J. Pickard and M. C. Payne. Theory -
Preconditioned conjugate gradient method for the sparse generalized…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper5.html25 Feb 2005: Computer Physics Communications 134, 33-40 (2001). Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations. C. K. Gan, P. D. Haynes and M. C. Payne. Theory of Condensed Matter, -
Comparison of variational real-space representations of the kinetic…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper12.html25 Feb 2005: Physical Review B 66, 035119 (2002). Comparison of variational real-space representations of the kinetic energy operator. Chris-Kriton Skylaris, Oswaldo Diéguez, Peter D. Haynes and Mike C. Payne. Theory of Condensed Matter, Cavendish Laboratory
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