POLALMM : A program to compute polarizabilities for nominal one-electron systems using the Lagrange-mesh method
(2020) In Computer Physics Communications 256.- Abstract
We present a program to compute polarizabilities of nominal one-electron systems using the Lagrange-mesh method (LMM) (Baye, 2015), that was used by Filippin et al., (2018). A semiempirical-core-potential approach is implemented, ultimately solving a Dirac-like equation by diagonalizing the corresponding Hamiltonian matrix. In order to build the core potential, the core orbitals are obtained from independent calculations using the GRASP2018 package (Fischer et al., 2019). Therefore we provide an easy-to-use interface between the GRASP2018 package and the LMM complete finite basis, allowing to switch easily from one one-electron basis to the other. Program summary: Program Title: POLALMM CPC Library link to program files:... (More)
We present a program to compute polarizabilities of nominal one-electron systems using the Lagrange-mesh method (LMM) (Baye, 2015), that was used by Filippin et al., (2018). A semiempirical-core-potential approach is implemented, ultimately solving a Dirac-like equation by diagonalizing the corresponding Hamiltonian matrix. In order to build the core potential, the core orbitals are obtained from independent calculations using the GRASP2018 package (Fischer et al., 2019). Therefore we provide an easy-to-use interface between the GRASP2018 package and the LMM complete finite basis, allowing to switch easily from one one-electron basis to the other. Program summary: Program Title: POLALMM CPC Library link to program files: http://dx.doi.org/10.17632/6mw5gdwfkt.1 Licensing provisions: MIT license Programming language: Fortran90 Nature of problem: Determination of the dipole and quadrupole polarizabilities. Solution method: We combine a semiempirical-core-potential approach with the numerical Lagrange-mesh method to solve a Dirac-like one-electron equation [2]. The building of the core potential requires the prior knowledge of core orbitals provided by GRASP [3]. Two free parameters are optimized by fitting the computed single-electron valence energies to their experimental reference value. References: [1] The Lagrange-mesh method, D. Baye, Phys. Rep. 565 (2015) 1-107 [2] Relativistic semiempirical-core-potential calculations in Ca+, Ba+ and Sr+ ions on Lagrange meshes, L. Filippin, S. Schiffmann, J. Dohet-Eraly, D. Baye and M. Godefroid, Phys. Rev. A 97 (2018) 012506 [3] GRASP2018 - A Fortran 95 version of the General Relativistic Atomic Structure Package, C. Froese Fischer, G. Gaigalas, P. Jönsson and J. Bieroń, Comput. Phys. Commun. 237 (2019) 184-187
(Less)
- author
- Schiffmann, Sacha LU ; Filippin, Livio ; Baye, Daniel and Godefroid, Michel
- organization
- publishing date
- 2020
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Finite basis, GRASP2018, Lagrange-mesh method, Polarizabilities
- in
- Computer Physics Communications
- volume
- 256
- article number
- 107452
- publisher
- Elsevier
- external identifiers
-
- scopus:85087281574
- ISSN
- 0010-4655
- DOI
- 10.1016/j.cpc.2020.107452
- language
- English
- LU publication?
- yes
- id
- 5d84866e-e3ca-44fb-bc60-295ad5bb3ee6
- date added to LUP
- 2020-07-14 11:38:41
- date last changed
- 2022-04-18 23:36:19
@article{5d84866e-e3ca-44fb-bc60-295ad5bb3ee6,
abstract = {{<p>We present a program to compute polarizabilities of nominal one-electron systems using the Lagrange-mesh method (LMM) (Baye, 2015), that was used by Filippin et al., (2018). A semiempirical-core-potential approach is implemented, ultimately solving a Dirac-like equation by diagonalizing the corresponding Hamiltonian matrix. In order to build the core potential, the core orbitals are obtained from independent calculations using the GRASP2018 package (Fischer et al., 2019). Therefore we provide an easy-to-use interface between the GRASP2018 package and the LMM complete finite basis, allowing to switch easily from one one-electron basis to the other. Program summary: Program Title: POLALMM CPC Library link to program files: http://dx.doi.org/10.17632/6mw5gdwfkt.1 Licensing provisions: MIT license Programming language: Fortran90 Nature of problem: Determination of the dipole and quadrupole polarizabilities. Solution method: We combine a semiempirical-core-potential approach with the numerical Lagrange-mesh method to solve a Dirac-like one-electron equation [2]. The building of the core potential requires the prior knowledge of core orbitals provided by GRASP [3]. Two free parameters are optimized by fitting the computed single-electron valence energies to their experimental reference value. References: [1] The Lagrange-mesh method, D. Baye, Phys. Rep. 565 (2015) 1-107 [2] Relativistic semiempirical-core-potential calculations in Ca<sup>+</sup>, Ba<sup>+</sup> and Sr<sup>+</sup> ions on Lagrange meshes, L. Filippin, S. Schiffmann, J. Dohet-Eraly, D. Baye and M. Godefroid, Phys. Rev. A 97 (2018) 012506 [3] GRASP2018 - A Fortran 95 version of the General Relativistic Atomic Structure Package, C. Froese Fischer, G. Gaigalas, P. Jönsson and J. Bieroń, Comput. Phys. Commun. 237 (2019) 184-187</p>}},
author = {{Schiffmann, Sacha and Filippin, Livio and Baye, Daniel and Godefroid, Michel}},
issn = {{0010-4655}},
keywords = {{Finite basis; GRASP2018; Lagrange-mesh method; Polarizabilities}},
language = {{eng}},
publisher = {{Elsevier}},
series = {{Computer Physics Communications}},
title = {{POLALMM : A program to compute polarizabilities for nominal one-electron systems using the Lagrange-mesh method}},
url = {{http://dx.doi.org/10.1016/j.cpc.2020.107452}},
doi = {{10.1016/j.cpc.2020.107452}},
volume = {{256}},
year = {{2020}},
}