Siesta I - Psi-k

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KEY: LOCALITY Large system x 2 “Divide and Conquer” W. Yang, Phys. Rev. Lett. 66, 1438 (1992)
SIESTA method Linear-scaling DFT based on NAOs (Numerical Atomic Orbitals) P. Ordejon, E. Artacho & J. M. Soler , Phys. Rev. B 53, R10441 (1996) •Born-Oppenheimer (relaxations, mol. dynamics) •DFT (LDA, GGA: BLYP, PBE, RPBE, revPBE) •Pseudopotentials (norm conserving, factorised) •Numerical atomic orbitals as basis (finite range) •Numerical evaluation of matrix elements (3D grid) Implemented in the SIESTA program (and others) J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon & D. Sanchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002) http://www.uam.es/siesta
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: HARTREE (electrostatics) • SIESTA
Page 11 and 12: Hard confining potentials A single
Page 13 and 14: Multiple-zeta E. Artacho et al. , P
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

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