Siesta I - Psi-k

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Functional of LWFs Where H and S are the overlap and Hamiltonian matrices in the basis of the (unknown) localised wave functions ϕ i . E. B. Stechel, A. R. Williams & P. J. Feibelman, Phys. Rev. B 49, 10088 (1994) ! E BS J.-L. Fattebert & J. Bernholc, Phys. Rev. B 62 1713 (2000) The inverse of the overlap matrix can been avoided: E BS [{" }] i = 2 Tr{ S #1 H} [ ] = 2 Tr 2 # S {" } i { } ( )H P. Ordejon et al. Phys. Rev. B 48, 14646 (1993) F. Mauri & G. Galli, Phys. Rev. B 50, 4316 (1994) ! The functionals are different but equal at the minimum
Localised solutions R c
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 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: Linear-scaling solution ! ! • Sea
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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