TY - CHAP
T1 - es2ms
T2 - Interface from electronic structure codes to multiple scattering codes
AU - Komiya, Naoki
AU - Ota, Fukiko
AU - Xu, Junqing
AU - Hatada, Keisuke
N1 - Publisher Copyright:
© 2018, Springer International Publishing AG, part of Springer Nature.
PY - 2018
Y1 - 2018
N2 - We present an interface package, called es2ms (Xu J et al. Comput Phys Commun, 203:331, 2016, [1]) for passing self-consistent charge density and potential from Electronic Structure (ES) codes to Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudopotential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve the transition operators (T-matrix) and Green’s functions in MS codes. For Gaussian basis set programs, we solve recurrence relations to obtain the Coulomb potential. We describe the algorithms of the interface and an example.
AB - We present an interface package, called es2ms (Xu J et al. Comput Phys Commun, 203:331, 2016, [1]) for passing self-consistent charge density and potential from Electronic Structure (ES) codes to Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudopotential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve the transition operators (T-matrix) and Green’s functions in MS codes. For Gaussian basis set programs, we solve recurrence relations to obtain the Coulomb potential. We describe the algorithms of the interface and an example.
UR - http://www.scopus.com/inward/record.url?scp=85045279060&partnerID=8YFLogxK
U2 - 10.1007/978-3-319-73811-6_11
DO - 10.1007/978-3-319-73811-6_11
M3 - 章
AN - SCOPUS:85045279060
T3 - Springer Proceedings in Physics
SP - 275
EP - 282
BT - Springer Proceedings in Physics
PB - Springer Science and Business Media, LLC
ER -