id:"swepub:oai:lup.lub.lu.se:548177e5-128c-43d3-978c-36f872e480be"
Search: id:"swepub:oai:lup.lub.lu.se:548177e5-128c-43d3-978c-36f872e480be" > Relativistic radial...
- 1 of 1
- Previous record
- Next record
- To hitlist
- Schiffmann, S.Lund University,Lunds universitet,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH,Université Libre de Bruxelles (ULB),Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing, Université libre de Bruxelles, Brussels, Belgium; Division of Mathematical Physics, Department of Physics, Lund University, SE-22100 Lund, Sweden (author)
Relativistic radial electron density functions and natural orbitals from GRASP2018
- Article/chapterEnglish2022
Publisher, publication year, extent ...
- Elsevier BV,2022
Numbers
- LIBRIS-ID:oai:lup.lub.lu.se:548177e5-128c-43d3-978c-36f872e480be
- https://lup.lub.lu.se/record/548177e5-128c-43d3-978c-36f872e480beURI
- https://doi.org/10.1016/j.cpc.2022.108403DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-53310URI
Supplementary language notes
- Language:English
- Summary in:English
Part of subdatabase
- SwePubSwePub
Classification
Notes
- A new module, RDENSITY, of the GRASP2018 package [1] is presented for evaluating the radial electron density function of an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave function in the fully relativistic scheme. The present module is the relativistic version of DENSITY [2] that was developed for the ATSP2K package [3]. The calculation of the spin-angular factors entering in the expression of the expectation value of the density operator is performed using the angular momentum theory in orbital, spin, and quasispin spaces, adopting a generalized graphical technique [4]. The natural orbitals (NOs) are evaluated from the diagonalization of the density matrix, taking advantage of its κ-block structure. The features of the code are discussed in detail, focusing on the advantages and properties of the NOs and on the electron radial density picture as a mean for investigating electron correlation and relativistic effects.
Subject headings and genre
- NATURVETENSKAP Fysik Atom- och molekylfysik och optik hsv//swe
- NATURAL SCIENCES Physical Sciences Atom and Molecular Physics and Optics hsv//eng
- TEKNIK OCH TEKNOLOGIER Maskinteknik Energiteknik hsv//swe
- ENGINEERING AND TECHNOLOGY Mechanical Engineering Energy Engineering hsv//eng
- Density matrix
- Electron density
- Multiconfiguration wave functions
- Natural orbitals
- Relativistic contraction
Added entries (persons, corporate bodies, meetings, titles ...)
- Gaigalas, G.Institute of Applied Physics and Computational Mathematics (IAPCM), Beijing,Institute of Applied Physics and Computational Mathematics, 100088 Beijing, People's Republic of China,Institute of Theoretical Physics and Astronomy, Vilnius University LT-010222 Vilnius, Lithuania(Swepub:lu)teor-ggg (author)
- Ekman, JörgenMalmö universitet,Malmö University,Institutionen för materialvetenskap och tillämpad matematik (MTM)(Swepub:mau)tsjoek (author)
- Gaigalas, G.Vilnius University(Swepub:lu)teor-ggg (author)
- Godefroid, M.Université Libre de Bruxelles (ULB),Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing, Université libre de Bruxelles, Brussels, Belgium (author)
- Jönsson, PerMalmö universitet,Malmö University,Institutionen för materialvetenskap och tillämpad matematik (MTM)(Swepub:mau)tspejo (author)
- Bieroń, J.Jagiellonian University,Instytut Fizyki Teoretycznej, Uniwersytet Jagielloński, Kraków, Poland (author)
- Matematisk fysikFysiska institutionen (creator_code:org_t)
Related titles
- In:Computer Physics Communications: Elsevier BV2780010-46551879-2944
Internet link
- http://dx.doi.org/10.1016/j.cpc.2022.108403FULLTEXT
- https://doi.org/10.1016/j.cpc.2022.108403Fulltext
- https://mau.diva-portal.org/smash/get/diva2:1674105/FULLTEXT01.pdffulltext:print
- https://lup.lub.lu.se/record/548177e5-128c-43d3-978c-36f872e480be
- https://doi.org/10.1016/j.cpc.2022.108403
- https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-53310
Find in a library
- Computer Physics Communications (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Schiffmann, S.
- Gaigalas, G.
- Ekman, Jörgen
- Godefroid, M.
- Jönsson, Per
- show more...
- Bieroń, J.
- show less...
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Physical Science ...
- and Atom and Molecul ...
-
- ENGINEERING AND TECHNOLOGY
- ENGINEERING AND ...
- and Mechanical Engin ...
- and Energy Engineeri ...
- Articles in the publication
- Computer Physics ...
- By the university
- Lund University
- Malmö University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
