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| Main Authors: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2601.11388 |
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| _version_ | 1866917258825039872 |
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| author | Raya-Moreno, Martí Buccheri, Alexander Dasch, Noah Alexy Farahani, Nasrin Oliva, Ignacio Gonzalez Gulans, Andris Hossain, Manoar Kleine, Hannah Kuban, Martin Lubeck, Sven Maurer, Benedikt Pavone, Pasquale Peschel, Fabian Popova-Gorelova, Daria Qiao, Lu Richter, Elias Rigamonti, Santiago Pela, Ronaldo Rodrigues Schebek, Maximilian Sinha, Kshitij Speckhard, Daniel T. Stutz, Jan Tillack, Sebastian Tumakov, Dmitry Hong, Seokhyun Užulis, Jānis Voiculescu, Mara Vona, Cecilia Yang, Mao Draxl, Claudia |
| author_facet | Raya-Moreno, Martí Buccheri, Alexander Dasch, Noah Alexy Farahani, Nasrin Oliva, Ignacio Gonzalez Gulans, Andris Hossain, Manoar Kleine, Hannah Kuban, Martin Lubeck, Sven Maurer, Benedikt Pavone, Pasquale Peschel, Fabian Popova-Gorelova, Daria Qiao, Lu Richter, Elias Rigamonti, Santiago Pela, Ronaldo Rodrigues Schebek, Maximilian Sinha, Kshitij Speckhard, Daniel T. Stutz, Jan Tillack, Sebastian Tumakov, Dmitry Hong, Seokhyun Užulis, Jānis Voiculescu, Mara Vona, Cecilia Yang, Mao Draxl, Claudia |
| contents | Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from ground-state properties to lattice excitations to different types of light-matter interaction, including time-resolved variants. Modern electronic-structure codes implement either a few or several of these methods. Among them, exciting is an all-electron full-potential package that has a very rich portfolio of all levels of theory, 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). Based on this, it also offers benchmark-quality results for a wide range of excited-state methods. In this review, we provide a comprehensive overview of the features implemented in exciting in recent years, accompanied by short summaries on the state of the art of the underlying methodologies. They comprise DFT and time-dependent DFT (TDDFT), density-functional perturbation theory (DFPT) for phonons and electron-phonon coupling, and many-body perturbation theory in terms of the $GW$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_11388 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | An exciting approach to theoretical spectroscopy Raya-Moreno, Martí Buccheri, Alexander Dasch, Noah Alexy Farahani, Nasrin Oliva, Ignacio Gonzalez Gulans, Andris Hossain, Manoar Kleine, Hannah Kuban, Martin Lubeck, Sven Maurer, Benedikt Pavone, Pasquale Peschel, Fabian Popova-Gorelova, Daria Qiao, Lu Richter, Elias Rigamonti, Santiago Pela, Ronaldo Rodrigues Schebek, Maximilian Sinha, Kshitij Speckhard, Daniel T. Stutz, Jan Tillack, Sebastian Tumakov, Dmitry Hong, Seokhyun Užulis, Jānis Voiculescu, Mara Vona, Cecilia Yang, Mao Draxl, Claudia Materials Science Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from ground-state properties to lattice excitations to different types of light-matter interaction, including time-resolved variants. Modern electronic-structure codes implement either a few or several of these methods. Among them, exciting is an all-electron full-potential package that has a very rich portfolio of all levels of theory, 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). Based on this, it also offers benchmark-quality results for a wide range of excited-state methods. In this review, we provide a comprehensive overview of the features implemented in exciting in recent years, accompanied by short summaries on the state of the art of the underlying methodologies. They comprise DFT and time-dependent DFT (TDDFT), density-functional perturbation theory (DFPT) for phonons and electron-phonon coupling, and many-body perturbation theory in terms of the $GW$ 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. |
| title | An exciting approach to theoretical spectroscopy |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.11388 |