Zobrazeno 1 - 10
of 102
pro vyhledávání: '"Trond Saue"'
Autor:
Maen Salman, Trond Saue
Publikováno v:
Symmetry, Vol 12, Iss 7, p 1121 (2020)
Four-component relativistic atomic and molecular calculations are typically performed within the no-pair approximation where negative-energy solutions are discarded. These states are, however, needed in QED calculations, wherein, furthermore, charge
Externí odkaz:
https://doaj.org/article/3e71bbfdb76d4507a3dacdf943fce4a0
The project consists in the study and analysis of the chemical information that canbe obtained in the presence of an electric quadrupole moment of the nuclei. Sucha quadrupole moment indicates a non-spherical charge distribution of the nucleusand wil
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::148d0b236cb25feb128baf3fd2c5953d
Autor:
Trond Saue
Talk given at the conference Numerical Methods in Quantum Chemistry held June 5 - 8 2023 in Tromsø, Norway.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c324759fb53a2efabf5bfdaf06ac3a2
Autor:
Trond SAUE
Talk given at the 28th Austin Symposium on Molecular Structure and Dynamics at Dallas, February 17-20, 2023 https://sites.smu.edu/dedman/austinsymposium/index.html
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a1b4e9d1d62c412f8ee1e98f0559e5a
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2023, 158 (18), pp.184103. ⟨10.1063/5.0147105⟩
Journal of Chemical Physics, 2023, 158 (18), pp.184103. ⟨10.1063/5.0147105⟩
In the simulation of X-ray absorption spectroscopy, the validity of the electric dipole approximation comes into question. Three different schemes exist to go beyond thisapproximation: the first scheme is based on the full semi-classical light-matter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9d2fbbccc24237ed77a57c91dfe3ce7
https://doi.org/10.26434/chemrxiv-2023-77sx8
https://doi.org/10.26434/chemrxiv-2023-77sx8
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit two-electro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4407ffad09bc2c6ec9d6955915f7aa38
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2022, 156 (5), pp.054113. ⟨10.1063/5.0077502⟩
Journal of Chemical Physics, 2022, 156 (5), pp.054113. ⟨10.1063/5.0077502⟩
International audience; We present a formulation and implementation of anisotropic and isotropic electronic circular dichroism (ECD) using the full semi-classical light--matter interaction operator within a four-component relativistic framework. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ec3fa126d4f16b5e7bd7dc786135344
https://doi.org/10.26434/chemrxiv-2021-j1hcz
https://doi.org/10.26434/chemrxiv-2021-j1hcz
Autor:
Trond Saue, A. Sunaga
Publikováno v:
Molecular Physics
Molecular Physics, Taylor & Francis, In press, ⟨10.1080/00268976.2021.1974592⟩
Molecular Physics, Taylor & Francis, 2021, pp.e1974592. ⟨10.1080/00268976.2021.1974592⟩
Molecular Physics, 2021, 119 (21-22), pp.e1974592. ⟨10.1080/00268976.2021.1974592⟩
Molecular Physics, Taylor & Francis, In press, ⟨10.1080/00268976.2021.1974592⟩
Molecular Physics, Taylor & Francis, 2021, pp.e1974592. ⟨10.1080/00268976.2021.1974592⟩
Molecular Physics, 2021, 119 (21-22), pp.e1974592. ⟨10.1080/00268976.2021.1974592⟩
Parity-violating energies $E_{PV}$ of the $H_2X_2$ X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster singles-and-doubles (CCSD) level using property-optimized basis sets. Rad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3fe9d7b6f84ee8b0036474b98484b2a1
https://hal.archives-ouvertes.fr/hal-03414442
https://hal.archives-ouvertes.fr/hal-03414442
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(46)
Photoelectron spectroscopy (PES) is a well-known technique which provides unique information about the electronic structure of anionic and neutral species of simple molecules containing heavy elements; however, the detailed interpretation of the resu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a453c1bd8eac920a6017afa26614d68f
https://pubmed.ncbi.nlm.nih.gov/33205798
https://pubmed.ncbi.nlm.nih.gov/33205798
Autor:
Trond Saue, Maen Salman
Publikováno v:
Symmetry
Symmetry, MDPI, 2020, 12 (7), pp.1121. ⟨10.3390/sym12071121⟩
Volume 12
Issue 7
Symmetry, Vol 12, Iss 1121, p 1121 (2020)
Symmetry, MDPI, 2020, 12 (7), pp.1121. ⟨10.3390/sym12071121⟩
Volume 12
Issue 7
Symmetry, Vol 12, Iss 1121, p 1121 (2020)
Four-component relativistic atomic and molecular calculations are typically performed within the no-pair approximation where negative-energy solutions are discarded. These states are, however, needed in QED calculations, wherein, furthermore, charge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4bf8aeeae1d19f6336eddfc9d2ea5967
https://hal.archives-ouvertes.fr/hal-02957385/file/symmetry-12-01121.pdf
https://hal.archives-ouvertes.fr/hal-02957385/file/symmetry-12-01121.pdf