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Cited by 15,372 publications
(9,402 citation statements)
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References 52 publications
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“…[24] We used periodic boundary conditions throughout the study. We used the Perdew-BurkeErnzerhof [21] exchange-correlation functional, normconserving Troullier-Martins pseudopotentials [25], and a double-ζ basis including polarization orbitals. The reciprocal space was sampled by a fine grid [26] of 8×8×1 kpoints in the Brillouin zone of the primitive unit cell.…”
Section: Methodsmentioning
confidence: 99%
“…[24] We used periodic boundary conditions throughout the study. We used the Perdew-BurkeErnzerhof [21] exchange-correlation functional, normconserving Troullier-Martins pseudopotentials [25], and a double-ζ basis including polarization orbitals. The reciprocal space was sampled by a fine grid [26] of 8×8×1 kpoints in the Brillouin zone of the primitive unit cell.…”
Section: Methodsmentioning
confidence: 99%
“…19 The cubic simulation cell contains either one divalent cation, Ca 2+ or Mg 2+ , or one monovalent cation, Na + (details for Na + in parentheses) and two (one) Cl -anions as counterions as well as 110(52) water molecules, which yields a 0.5 M (0.5 M) concentration in a cell that is 14.91(11.74) Å on each side. The valence electronic wave functions were described in a plane-wave basis that was truncated at 85 Ry, a cutoff commensurate with our use of normconserving, nonlocal pseudopotentials of the Hamann type 20 to represent core electrons. The semicore states, 3p for Ca or 2p for Na and Mg, are also treated as valence electrons.…”
Section: Methodsmentioning
confidence: 99%
“…The generalized gradient approximation 29 and nonlocal van der Waals density functional 30 were used together with double-ζ plus polarized basis set, norm-conserving Troullier-Martins pseudopotentials 31 .…”
Section: First-principles Calculationsmentioning
confidence: 99%