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Relativistic radial...
Relativistic radial electron density functions and natural orbitals from GRASP2018
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- Schiffmann, S. (författare)
- 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
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- Gaigalas, G. (författare)
- 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
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- Ekman, Jörgen (författare)
- Malmö universitet,Malmö University,Institutionen för materialvetenskap och tillämpad matematik (MTM)
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- Gaigalas, G. (författare)
- Vilnius University
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- Godefroid, M. (författare)
- Université Libre de Bruxelles (ULB),Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing, Université libre de Bruxelles, Brussels, Belgium
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- Jönsson, Per (författare)
- Malmö universitet,Malmö University,Institutionen för materialvetenskap och tillämpad matematik (MTM)
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- Bieroń, J. (författare)
- Jagiellonian University,Instytut Fizyki Teoretycznej, Uniwersytet Jagielloński, Kraków, Poland
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(creator_code:org_t)
- Elsevier BV, 2022
- 2022
- Engelska.
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655 .- 1879-2944. ; 278
- Relaterad länk:
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http://dx.doi.org/10... (free)
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https://doi.org/10.1...
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https://mau.diva-por... (primary) (Raw object)
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- 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)
Nyckelord
- Density matrix
- Electron density
- Multiconfiguration wave functions
- Natural orbitals
- Relativistic contraction
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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