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Dataset: Relativistic EOM-CCSD for core-excited and core-ionized state energiesbased on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian

Name: Dataset: Relativistic EOM-CCSD for core-excited and core-ionized state energiesbased on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian
Keywords: core electron binding energies, Relativistic electronic structure, Equation of motion coupled cluster, Core-valence separation, Spin-orbit coupling

Research datakeyboard_double_arrow_right Dataset 21 Oct 2020Publisher:ZenodoFunded by:ANR | Cappa, ANR | CompRIXS, ANR | ULNE +1 projects

Authors: Halbert, Loïc; Lopez Vidal, Marta; Shee, Avijit; Coriani, Sonia; Gomes, André Severo Pereira;

doi: 10.5281/zenodo.4118190 , 10.5281/zenodo.4116366 , 10.5281/zenodo.4642458 , 10.5281/zenodo.4116367

Dataset: Relativistic EOM-CCSD for core-excited and core-ionized state energiesbased on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian

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Abstract

ASPG and LH acknowledge support from PIA ANR project CaPPA (ANR-11-LABX-0005-01), the Franco-German project CompRIXS (Agence nationale de la recherche ANR-19-CE29-0019, Deutsche Forschungsgemeinschaft JA 2329/6-1), I-SITE ULNE projects OVER-SEE and MESONM International Associated Laboratory (LAI) (ANR-16-IDEX-0004), the French Ministry of Higher Education and Research, region Hautsde France council and European Regional Development Fund (ERDF) project CPER CLIMIBIO, and the French national supercomputing facilities (grants DARI A0050801859, A0070801859). MLV and SC acknowledge support from DTU Chemistry (start-up Ph.D. grant).MLV acknowledges support from COST (CM1405)

This dataset collects the unprocessed (= outputs from calculations) and processed (jupyter notebooks) results discussed in the paper titled "Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian", by Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.

Related Organizations

Technical University of Denmark
Denmark
Laser Physics Laboratory
France
Paris 13 University
France
University of Michigan–Flint
United States
Biomolécules : Conception, Isolement, Synthèse
France

Keywords

core electron binding energies, Relativistic electronic structure, Equation of motion coupled cluster, Core-valence separation, Spin-orbit coupling

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3 Research products, page 1 of 1

DIRAC21
2018Documents
DIRAC21
2018IsDerivedFrom
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian
2021IsSupplementTo

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	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average