{"publication_identifier":{"issn":["2198-3844","2198-3844"]},"title":"An exciting Approach to Theoretical Spectroscopy","citation":{"chicago":"Raya‐Moreno, Martí, Alexander Buccheri, Noah Alexy Dasch, Nasrin Farahani, Ignacio Gonzalez Oliva, Andris Gulans, Seokhyun Hong, et al. “An Exciting Approach to Theoretical Spectroscopy.” <i>Advanced Science</i> 13, no. 47 (2026). <a href=\"https://doi.org/10.1002/advs.76167\">https://doi.org/10.1002/advs.76167</a>.","bibtex":"@article{Raya‐Moreno_Buccheri_Dasch_Farahani_Gonzalez Oliva_Gulans_Hong_Hossain_Kleine_Kuban_et al._2026, title={An exciting Approach to Theoretical Spectroscopy}, volume={13}, DOI={<a href=\"https://doi.org/10.1002/advs.76167\">10.1002/advs.76167</a>}, number={47e76167}, journal={Advanced Science}, publisher={Wiley}, author={Raya‐Moreno, Martí and Buccheri, Alexander and Dasch, Noah Alexy and Farahani, Nasrin and Gonzalez Oliva, Ignacio and Gulans, Andris and Hong, Seokhyun and Hossain, Manoar and Kleine, Hannah and Kuban, Martin and et al.}, year={2026} }","apa":"Raya‐Moreno, M., Buccheri, A., Dasch, N. A., Farahani, N., Gonzalez Oliva, I., Gulans, A., Hong, S., Hossain, M., Kleine, H., Kuban, M., Lubeck, S., Maurer, B., Pavone, P., Peschel, F., Popova‐Gorelova, D., Qiao, L., Richter, E., Rigamonti, S., Pela, R. R., … Draxl, C. (2026). An exciting Approach to Theoretical Spectroscopy. <i>Advanced Science</i>, <i>13</i>(47), Article e76167. <a href=\"https://doi.org/10.1002/advs.76167\">https://doi.org/10.1002/advs.76167</a>","ama":"Raya‐Moreno M, Buccheri A, Dasch NA, et al. An exciting Approach to Theoretical Spectroscopy. <i>Advanced Science</i>. 2026;13(47). doi:<a href=\"https://doi.org/10.1002/advs.76167\">10.1002/advs.76167</a>","ieee":"M. Raya‐Moreno <i>et al.</i>, “An exciting Approach to Theoretical Spectroscopy,” <i>Advanced Science</i>, vol. 13, no. 47, Art. no. e76167, 2026, doi: <a href=\"https://doi.org/10.1002/advs.76167\">10.1002/advs.76167</a>.","short":"M. Raya‐Moreno, A. Buccheri, N.A. Dasch, N. Farahani, I. Gonzalez Oliva, A. Gulans, S. Hong, M. Hossain, H. Kleine, M. Kuban, S. Lubeck, B. Maurer, P. Pavone, F. Peschel, D. Popova‐Gorelova, L. Qiao, E. Richter, S. Rigamonti, R.R. Pela, M. Schebek, K. Sinha, D.T. Speckhard, J. Stutz, S. Tillack, D. Tumakov, J. Užulis, M. Voiculescu, C. Vona, M. Yang, C. Draxl, Advanced Science 13 (2026).","mla":"Raya‐Moreno, Martí, et al. “An Exciting Approach to Theoretical Spectroscopy.” <i>Advanced Science</i>, vol. 13, no. 47, e76167, Wiley, 2026, doi:<a href=\"https://doi.org/10.1002/advs.76167\">10.1002/advs.76167</a>."},"article_number":"e76167","volume":13,"date_created":"2026-10-22T13:49:01Z","author":[{"first_name":"Martí","full_name":"Raya‐Moreno, Martí","last_name":"Raya‐Moreno"},{"first_name":"Alexander","full_name":"Buccheri, Alexander","last_name":"Buccheri"},{"full_name":"Dasch, Noah Alexy","first_name":"Noah Alexy","last_name":"Dasch"},{"first_name":"Nasrin","full_name":"Farahani, Nasrin","last_name":"Farahani"},{"first_name":"Ignacio","full_name":"Gonzalez Oliva, Ignacio","last_name":"Gonzalez Oliva"},{"last_name":"Gulans","full_name":"Gulans, Andris","first_name":"Andris"},{"first_name":"Seokhyun","full_name":"Hong, Seokhyun","last_name":"Hong"},{"last_name":"Hossain","first_name":"Manoar","full_name":"Hossain, Manoar"},{"last_name":"Kleine","full_name":"Kleine, Hannah","first_name":"Hannah"},{"last_name":"Kuban","full_name":"Kuban, Martin","first_name":"Martin"},{"full_name":"Lubeck, Sven","first_name":"Sven","last_name":"Lubeck"},{"full_name":"Maurer, Benedikt","first_name":"Benedikt","last_name":"Maurer"},{"last_name":"Pavone","first_name":"Pasquale","full_name":"Pavone, Pasquale"},{"full_name":"Peschel, Fabian","first_name":"Fabian","last_name":"Peschel"},{"first_name":"Daria","full_name":"Popova‐Gorelova, Daria","last_name":"Popova‐Gorelova"},{"full_name":"Qiao, Lu","first_name":"Lu","last_name":"Qiao"},{"last_name":"Richter","first_name":"Elias","full_name":"Richter, Elias"},{"full_name":"Rigamonti, Santiago","first_name":"Santiago","last_name":"Rigamonti"},{"last_name":"Pela","first_name":"Ronaldo Rodrigues","full_name":"Pela, Ronaldo Rodrigues"},{"first_name":"Maximilian","full_name":"Schebek, Maximilian","last_name":"Schebek"},{"first_name":"Kshitij","full_name":"Sinha, Kshitij","last_name":"Sinha"},{"last_name":"Speckhard","full_name":"Speckhard, Daniel T.","first_name":"Daniel T."},{"full_name":"Stutz, Jan","first_name":"Jan","last_name":"Stutz"},{"first_name":"Sebastian","full_name":"Tillack, Sebastian","last_name":"Tillack"},{"full_name":"Tumakov, Dmitry","first_name":"Dmitry","last_name":"Tumakov"},{"full_name":"Užulis, Jānis","first_name":"Jānis","last_name":"Užulis"},{"last_name":"Voiculescu","first_name":"Mara","full_name":"Voiculescu, Mara"},{"first_name":"Cecilia","full_name":"Vona, Cecilia","last_name":"Vona"},{"last_name":"Yang","first_name":"Mao","full_name":"Yang, Mao"},{"last_name":"Draxl","full_name":"Draxl, Claudia","first_name":"Claudia"}],"_id":"67621","type":"journal_article","year":"2026","intvolume":"        13","publication_status":"published","publisher":"Wiley","abstract":[{"lang":"eng","text":"<jats:title>ABSTRACT</jats:title>\r\n                  <jats:p>\r\n                    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,\r\n                    <jats:styled-content>exciting</jats:styled-content>\r\n                    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).\r\n                    <jats:styled-content>exciting</jats:styled-content>\r\n                    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\r\n                    <jats:styled-content>exciting</jats:styled-content>\r\n                    , 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  approach and the Bethe‐Salpeter equation (BSE). Moreover,\r\n                    <jats:styled-content>exciting</jats:styled-content>\r\n                    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.\r\n                  </jats:p>"}],"issue":"47","doi":"10.1002/advs.76167","user_id":"114619","language":[{"iso":"eng"}],"date_updated":"2026-10-22T13:50:08Z","publication":"Advanced Science","status":"public"}