Siesta I - Psi-k

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Soft confining potentials 1 3 5 7 r (a.u.) 1 3 5 7 r (a.u.) • Better basis, variationally, & other results • Removes the discontinuity in the derivative J. Junquera, O. Paz, D. Sanchez-Portal & E. Artacho, Phys. Rev. B, 64, 235111 (2001) E. Anglada, J. M. Soler, J. Junquera & E. Artacho, Phys. Rev. B 66, 205101 (2002)
Multiple-zeta E. Artacho et al. , Phys. Stat. Solidi (b) 215, 809 (1999).
Page 1 and 2: Linear-scaling DFT and the SIESTA m
Page 3 and 4: LINEAR SCALING CPU load ~ N 3 Early
Page 5 and 6: Orbital-free linear-scaling DFT •
Page 7 and 8: HARTREE (electrostatics) • SIESTA
Page 9 and 10: SIESTA method Linear-scaling DFT ba
Page 11: Hard confining potentials A single
Page 15 and 16: Linear-scaling matrix-element calcu
Page 17 and 18: Eggbox 50 Ry 4.4 Bohr Common to man
Page 19 and 20: Linear-scaling solution ! ! • Sea
Page 21 and 22: Localised solutions R c
Page 23 and 24: Local minima: a way to see it Consi
Page 25 and 26: Kim, Mauri & Galli’s functional M
Page 27 and 28: Other linear-scaling solvers • Di
Page 29 and 30: http://www.uam.es/siesta
Page 31 and 32: Inhibition of cyclin-dependent kina
Page 33 and 34: Candidate material for spintronics
Page 35 and 36: Electronic structure at the LSMO/CN
Page 37 and 38: GGA: LSMO (001) surface. x = 1/3
Page 39 and 40: Acknowledgments Daniel Sanchez-Port

Siesta I - Psi-k

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