An exciting Approach to Theoretical Spectroscopy.

Λεπτομέρειες βιβλιογραφικής εγγραφής
Τίτλος:	An exciting Approach to Theoretical Spectroscopy.
Συγγραφείς:	Raya-Moreno M; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Buccheri A; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany., Dasch NA; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Farahani N; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Gonzalez Oliva I; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Gulans A; Department of Physics, University of Latvia, Riga, Latvia., Hong S; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Hossain M; Paderborn Center for Parallel Computing (PC2), Paderborn University, Paderborn, Germany., Kleine H; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Kuban M; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Lubeck S; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Maurer B; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Pavone P; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Peschel F; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Popova-Gorelova D; Institute of Physics, Brandenburg University of Technology Cottbus-Senftenberg, Cottbus, Germany., Qiao L; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Richter E; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Rigamonti S; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Pela RR; Distributed Algorithms and Supercomputing Department, Zuse Institute Berlin (ZIB), Berlin, Germany., Schebek M; Department of Physics, Freie Universität Berlin, Berlin, Germany., Sinha K; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Speckhard DT; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Stutz J; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Tillack S; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Tumakov D; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Užulis J; Department of Physics, University of Latvia, Riga, Latvia., Voiculescu M; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Vona C; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Yang M; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany., Draxl C; Department of Physics and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany.
Πηγή:	Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2026 Jul 06, pp. e76167. Date of Electronic Publication: 2026 Jul 06.
Publication Model:	Ahead of Print
Τύπος έκδοσης:	Journal Article; Review
Γλώσσα:	English
Στοιχεία περιοδικού:	Publisher: WILEY-VCH Country of Publication: Germany NLM ID: 101664569 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2198-3844 (Electronic) Linking ISSN: 21983844 NLM ISO Abbreviation: Adv Sci (Weinh) Subsets: MEDLINE
Imprint Name(s):	Original Publication: Weinheim : WILEY-VCH, [2014]-
Περίληψη:	Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They cover methods from ground-state properties to lattice excitations and light-matter interaction, including time-resolved variants. Among the various electronic-structure codes, exciting is an all-electron full-potential package that has a very rich portfolio, with a particular focus on excitations. It implements the linearized augmented planewave plus local orbital (LAPW+LO) basis, which is known as the gold standard for solving the Kohn-Sham equations of density-functional theory (DFT). exciting also offers benchmark-quality results for a wide range of excited-state methods. In this review, we provide an overview of the most recent features implemented in exciting, accompanied by summaries on the state of the art of the underlying methodologies. They comprise DFT and time-dependent density-functional theory (TDDFT), density-functional perturbation theory (DFPT) for phonons and electron-phonon coupling, and many-body perturbation theory in terms of the INLINEMATH approach and the Bethe-Salpeter equation (BSE). Moreover, exciting can handle resonant inelastic x-ray scattering (RIXS), pump-probe spectroscopy, as well as exciton-phonon coupling (EXPC). Finally, we cover workflows and a view on data and machine learning (ML). All aspects are demonstrated with examples for scientifically relevant materials. (© 2026 The Author(s). Advanced Science published by Wiley‐VCH GmbH.)
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Grant Information:	951786 European Commission; 182087777 Deutsche Forschungsgemeinschaft; 414984028 Deutsche Forschungsgemeinschaft; 424709454 Deutsche Forschungsgemeinschaft; 460197019 Deutsche Forschungsgemeinschaft; 96237 Volkswagen Foundation; 1.1.1.8/1/24/I/003 Latvijas Universitate; lzp-2024/1-0202 Latvijas Zinātnes Padome; Max-Planck-Gesellschaft
Contributed Indexing:	Keywords: Bethe‐Salpeter equation; GW approximation; density‐functional perturbation theory; density‐functional theory; excited states; exciting code; many‐body perturbation theory; theoretical spectroscopy; time‐dependent density‐functional theory
Entry Date(s):	Date Created: 20260706 Latest Revision: 20260726
Update Code:	20260726
PubMed Central ID:	PMC13335714
DOI:	10.1002/advs.76167
PMID:	42405891
Βάση Δεδομένων:	MEDLINE

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ISSN:	2198-3844
DOI:	10.1002/advs.76167