Erratum: On representing chemical environments [Phys. Rev. B 87, 184115 (2013)]

Erratum: On representing chemical environments [Phys. Rev. B 87, 184115 (2013)] PHYSICAL REVIEW B 96, 019902(E) (2017) Albert P. Bartók, Risi Kondor, and Gábor Csányi (Received 14 June 2017; published 17 July 2017) DOI: 10.1103/PhysRevB.96.019902 In Sec. III G the definition of the angular Fourier series (AFS) should read as AFS = g (r )g (r  ) cos(lθ  ). (1) n,l n i n i ii i,i >i In Sec. IV the definition of the overlap S(R) (top right on p. 10) is missing the r term in the radial part of the integral, l 2 i∗ i ∗ ˆ ˆ ˆ ˆ S(R) = S(ρ,Rρ ) = dr ρ(r)ρ (Rr) = D (R) dr r c (r )c (r ) dr ˆ Y (r ˆ)Y   (r ˆ) l m m m lm l m lm i,i l,m l ,m ,m l l l l ˜ ˆ ˆ = I (α,r ,r  )D (R) = I D (R). (2) i i mm mm mm mm i,i l,m,m l,m,m We note that the orthogonality requirement for the radial basis functions (top left on p. 11) also should include the r term in the integral, dr r g (r )g (r ) = δ . (3) n http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Erratum: On representing chemical environments [Phys. Rev. B 87, 184115 (2013)]

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Erratum: On representing chemical environments [Phys. Rev. B 87, 184115 (2013)]

Abstract

PHYSICAL REVIEW B 96, 019902(E) (2017) Albert P. Bartók, Risi Kondor, and Gábor Csányi (Received 14 June 2017; published 17 July 2017) DOI: 10.1103/PhysRevB.96.019902 In Sec. III G the definition of the angular Fourier series (AFS) should read as AFS = g (r )g (r  ) cos(lθ  ). (1) n,l n i n i ii i,i >i In Sec. IV the definition of the overlap S(R) (top right on p. 10) is missing the r term in the radial part of the integral, l 2 i∗ i ∗ ˆ ˆ ˆ ˆ S(R) = S(ρ,Rρ ) = dr ρ(r)ρ (Rr) = D (R) dr r c (r )c (r ) dr ˆ Y (r ˆ)Y   (r ˆ) l m m m lm l m lm i,i l,m l ,m ,m l l l l ˜ ˆ ˆ = I (α,r ,r  )D (R) = I D (R). (2) i i mm mm mm mm i,i l,m,m l,m,m We note that the orthogonality requirement for the radial basis functions (top left on p. 11) also should include the r term in the integral, dr r g (r )g (r ) = δ . (3) n
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.019902
Publisher site
See Article on Publisher Site

Abstract

PHYSICAL REVIEW B 96, 019902(E) (2017) Albert P. Bartók, Risi Kondor, and Gábor Csányi (Received 14 June 2017; published 17 July 2017) DOI: 10.1103/PhysRevB.96.019902 In Sec. III G the definition of the angular Fourier series (AFS) should read as AFS = g (r )g (r  ) cos(lθ  ). (1) n,l n i n i ii i,i >i In Sec. IV the definition of the overlap S(R) (top right on p. 10) is missing the r term in the radial part of the integral, l 2 i∗ i ∗ ˆ ˆ ˆ ˆ S(R) = S(ρ,Rρ ) = dr ρ(r)ρ (Rr) = D (R) dr r c (r )c (r ) dr ˆ Y (r ˆ)Y   (r ˆ) l m m m lm l m lm i,i l,m l ,m ,m l l l l ˜ ˆ ˆ = I (α,r ,r  )D (R) = I D (R). (2) i i mm mm mm mm i,i l,m,m l,m,m We note that the orthogonality requirement for the radial basis functions (top left on p. 11) also should include the r term in the integral, dr r g (r )g (r ) = δ . (3) n

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 17, 2017

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