Green's function multiplescattering theory with a truncated basis set: An augmentedKKR formalism
Abstract
KorringaKohnRostoker (KKR) Green's function, multiplescattering theory is an ecient sitecentered, electronicstructure technique for addressing an assembly of N scatterers. Wavefunctions are expanded in a sphericalwave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L_{max} = (l,m)_{max}, while scattering matrices, which determine spectral properties, are truncated at L_{tr} = (l,m)_{tr} where phase shifts δl>l_{tr} are negligible. Historically, L_{max} is set equal to L_{tr}, which is correct for large enough L_{max} but not computationally expedient; a better procedure retains higherorder (freeelectron and singlesite) contributions for L_{max} > L_{tr} with δl>l_{tr} set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmentedKKR Green's function formalism that solves the KKR equations by exact matrix inversion [R^{3} process with rank N(l_{tr} + 1)^{2}] and includes higherL contributions via linear algebra [R^{2} process with rank N(l_{max} +1)^{2}]. AugmentedKKR approach yields properly normalized wavefunctions, numerically cheaper basisset convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1_{0} CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magneticmore »
 Authors:

 Indian Inst. of Technology (IIT), Mumbai (India). Dept. of Physics
 Ames Lab., Ames, IA (United States). Division of Materials Science & Engineering
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Ames Lab., Ames, IA (United States). Division of Materials Science & Engineering; Iowa State Univ., Ames, IA (United States). Dept. of Materials Science & Engineering
 Publication Date:
 Research Org.:
 Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Ames Lab., Ames, IA (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES)
 OSTI Identifier:
 1286786
 Alternate Identifier(s):
 OSTI ID: 1180863
 Grant/Contract Number:
 AC0500OR22725; FG0203ER46026; AC02 07CH11358; 13IRCCSG020; AC0207CH11358
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Physical Review. B, Condensed Matter and Materials Physics
 Additional Journal Information:
 Journal Volume: 90; Journal Issue: 20; Journal ID: ISSN 10980121
 Publisher:
 American Physical Society (APS)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; KorringaKohnRostoker (KKR) Green's function; multiplescattering
Citation Formats
Alam, Aftab, Khan, Suffian N., Smirnov, A. V., Nicholson, D. M., and Johnson, Duane D. Green's function multiplescattering theory with a truncated basis set: An augmentedKKR formalism. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.205102.
Alam, Aftab, Khan, Suffian N., Smirnov, A. V., Nicholson, D. M., & Johnson, Duane D. Green's function multiplescattering theory with a truncated basis set: An augmentedKKR formalism. United States. doi:10.1103/PhysRevB.90.205102.
Alam, Aftab, Khan, Suffian N., Smirnov, A. V., Nicholson, D. M., and Johnson, Duane D. Tue .
"Green's function multiplescattering theory with a truncated basis set: An augmentedKKR formalism". United States. doi:10.1103/PhysRevB.90.205102. https://www.osti.gov/servlets/purl/1286786.
@article{osti_1286786,
title = {Green's function multiplescattering theory with a truncated basis set: An augmentedKKR formalism},
author = {Alam, Aftab and Khan, Suffian N. and Smirnov, A. V. and Nicholson, D. M. and Johnson, Duane D.},
abstractNote = {KorringaKohnRostoker (KKR) Green's function, multiplescattering theory is an ecient sitecentered, electronicstructure technique for addressing an assembly of N scatterers. Wavefunctions are expanded in a sphericalwave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax = (l,m)max, while scattering matrices, which determine spectral properties, are truncated at Ltr = (l,m)tr where phase shifts δl>ltr are negligible. Historically, Lmax is set equal to Ltr, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higherorder (freeelectron and singlesite) contributions for Lmax > Ltr with δl>ltr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmentedKKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N(ltr + 1)2] and includes higherL contributions via linear algebra [R2 process with rank N(lmax +1)2]. AugmentedKKR approach yields properly normalized wavefunctions, numerically cheaper basisset convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L10 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Ltr.},
doi = {10.1103/PhysRevB.90.205102},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 20,
volume = 90,
place = {United States},
year = {2014},
month = {11}
}
Web of Science
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