Sökning: id:"swepub:oai:DiVA.org:mau-56261" >
Reducing the comput...
Reducing the computational load : atomic multiconfiguration calculations based on configuration state function generators
-
- Li, Yan Ting (författare)
- Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM),Shanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, People's Republic of China
-
- Wang, Kai (författare)
- Hebei Key Lab of Optic-electronic Information and Materials, The College of Physics Science and Technology, Hebei University, Baoding 071002, People's Republic of China
-
- Si, Ran (författare)
- Shanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, People's Republic of China
-
visa fler...
-
- Godefroid, Michel (författare)
- Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing, Université libre de Bruxelles, Brussels, Belgium
-
- Gaigalas, Gediminas (författare)
- Institute of Theoretical Physics and Astronomy, Vilnius University, Sauletekio av. 3, LT-10222 Vilnius, Lithuania
-
- Chen, Chong Yang (författare)
- Shanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, People's Republic of China
-
- Jönsson, Per (författare)
- Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM)
-
visa färre...
-
(creator_code:org_t)
- Elsevier, 2023
- 2023
- Engelska.
-
Ingår i: Computer Physics Communications. - : Elsevier. - 0010-4655 .- 1879-2944. ; 283, s. 108562-108562
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- In configuration interaction (CI) calculations the atomic wave functions are given as expansions over configuration state functions (CSFs) built on relativistic one-electron orbitals. The expansion coefficients of the configuration state functions are obtained by constructing and diagonalizing the Hamiltonian matrix. Here we show how a regrouping of the configuration state functions and the introduction of configuration state function generators (CSFGs) allow for a substantial reduction of the computational load in relativistic CI calculations. The computational methodology based on configuration state function generators, recently implemented in the General Relativistic Atomic Structure package (Grasp2018, Froese Fischer et al. (2019) [16]), is applied to a number of atomic systems and correlation models with increasing sets of one-electron orbitals. We demonstrate a reduction of the CPU time with factors between 10 and 14 for the largest CI calculations. The inclusion of the Breit interaction into the calculations is time consuming. By applying restrictions on the Breit integrals we show that it is possible to further reduce the CPU times with factors between 2 and 3, with negligible changes to the computed excitation energies. We also demonstrate that the introduction of configuration state function generators allows for efficient a priori condensation techniques, with reductions of the expansions sizes with factors between 1.5 and 2.5 and the CPU time with factors between 2.5 and 4.5, again with negligible changes to the excitation energies. In total we demonstrate reductions of the CPU time with factors up to 68 for CI calculations based on configuration state function generators, restrictions on the Breit integrals and with a priori condensed expansions compared to ordinary CI calculations without restrictions on the Breit integrals and with full expansions. Further perspectives of the new methodology based on configuration state function generators are given.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datavetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Sciences (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas