Erratum: Improved real-space genetic algorithm for crystal structure and polymorph prediction [Phys. Rev. B 77, 134117 (2008)]

TY - JOUR

T1 - Erratum: Improved real-space genetic algorithm for crystal structure and polymorph prediction [Phys. Rev. B 77, 134117 (2008)]

AU - Abraham, N. L..

AU - Probert, Matthew Ian James

N1 - ©2016, American Physical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

PY - 2016/8/22

Y1 - 2016/8/22

N2 - In our earlier work, there was an error in the derivation of the spherically averaged scattering intensity, presented as Eq. (5) in the original paper. This equation should have readΛ(kr)=∑n=1Nρ′(n)2+2∑n=1N∑m>nNρ′(n)ρ′(m)j0(kr∣∣∣∣rn−rm|), (5)where j0(r) is the spherical Bessel function of the first kind.

AB - In our earlier work, there was an error in the derivation of the spherically averaged scattering intensity, presented as Eq. (5) in the original paper. This equation should have readΛ(kr)=∑n=1Nρ′(n)2+2∑n=1N∑m>nNρ′(n)ρ′(m)j0(kr∣∣∣∣rn−rm|), (5)where j0(r) is the spherical Bessel function of the first kind.

KW - genetic algorithm

KW - structure prediction

KW - fingerprint

KW - density functional theory

KW - DFT

U2 - 10.1103/PhysRevB.94.059904

DO - 10.1103/PhysRevB.94.059904

M3 - Article

SN - 1098-0121

VL - 84

SP - 1

JO - Physical Review B

JF - Physical Review B

M1 - 059904

ER -