Hybrid finite element / multipole expansion method for atomic Kohn-Sham density functional theory calculations
buir.contributor.author | Temizer, İlker | |
buir.contributor.author | Yalçın, Mehmet A. | |
buir.contributor.orcid | Temizer, İlker|0000-0003-3043-7521 | |
dc.citation.epage | 108658-19 | en_US |
dc.citation.spage | 108658-1 | |
dc.citation.volumeNumber | 286 | |
dc.contributor.author | Yalçın, Mehmet A. | |
dc.contributor.author | Temizer, İlker | |
dc.date.accessioned | 2024-03-15T11:04:17Z | |
dc.date.available | 2024-03-15T11:04:17Z | |
dc.date.issued | 2023-05 | |
dc.department | Department of Mechanical Engineering | |
dc.description.abstract | A numerical framework is developed for aspherical atomic Kohn-Sham density functional theory calculations. The framework invokes higher-order finite elements as a radial discretization in combination with a multipole expansion for controlling the spherical resolution. Both all-electron and nonlocal pseudopotential calculations are addressed in a unified setting. The overall approach is validated through a range of numerical examples which demonstrate the systematic convergence of the radial and spherical discretizations as well as the outstanding accuracy that can be efficiently obtained in the presence of strong aspherical external fields. Overall, the presented approach offers a route to adaptive local enrichment for electronic structure calculation in the context of the finite element method. | |
dc.description.provenance | Made available in DSpace on 2024-03-15T11:04:17Z (GMT). No. of bitstreams: 1 Hybrid_finite_element_multipole_expansion_method_for_atomic_Kohn-Sham-density_functional-theory_calculations.pdf: 1218517 bytes, checksum: aeb7293699cc4eac77537991bef6d41c (MD5) Previous issue date: 2023-05 | en |
dc.identifier.doi | 10.1016/j.cpc.2023.108658 | |
dc.identifier.eissn | 1879-2944 | |
dc.identifier.issn | 0010-4655 | |
dc.identifier.uri | https://hdl.handle.net/11693/114793 | |
dc.language.iso | en | |
dc.publisher | Elsevier | |
dc.relation.isversionof | https://dx.doi.org/10.1016/j.cpc.2023.108658 | |
dc.rights | CC BY 4.0 DEED (Attribution 4.0 International) | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source.title | Computer Physics Communications | |
dc.subject | Kohn-Sham density functional theory | |
dc.subject | Finite element method | |
dc.subject | Multipole expansion | |
dc.title | Hybrid finite element / multipole expansion method for atomic Kohn-Sham density functional theory calculations | |
dc.type | Article |
Files
Original bundle
1 - 1 of 1
Loading...
- Name:
- Hybrid_finite_element_multipole_expansion_method_for_atomic_Kohn-Sham-density_functional-theory_calculations.pdf
- Size:
- 1.16 MB
- Format:
- Adobe Portable Document Format
License bundle
1 - 1 of 1
No Thumbnail Available
- Name:
- license.txt
- Size:
- 2.01 KB
- Format:
- Item-specific license agreed upon to submission
- Description: