{"user_id":"75963","year":"2022","author":[{"first_name":"Vikram","full_name":"Gavini, Vikram","last_name":"Gavini"},{"first_name":"Stefano","full_name":"Baroni, Stefano","last_name":"Baroni"},{"full_name":"Blum, Volker","last_name":"Blum","first_name":"Volker"},{"first_name":"David R.","last_name":"Bowler","full_name":"Bowler, David R."},{"first_name":"Alexander","full_name":"Buccheri, Alexander","last_name":"Buccheri"},{"first_name":"James R.","last_name":"Chelikowsky","full_name":"Chelikowsky, James R."},{"last_name":"Das","full_name":"Das, Sambit","first_name":"Sambit"},{"first_name":"William","last_name":"Dawson","full_name":"Dawson, William"},{"first_name":"Pietro","last_name":"Delugas","full_name":"Delugas, Pietro"},{"first_name":"Mehmet","full_name":"Dogan, Mehmet","last_name":"Dogan"},{"full_name":"Draxl, Claudia","last_name":"Draxl","first_name":"Claudia"},{"last_name":"Galli","full_name":"Galli, Giulia","first_name":"Giulia"},{"first_name":"Luigi","full_name":"Genovese, Luigi","last_name":"Genovese"},{"first_name":"Paolo","last_name":"Giannozzi","full_name":"Giannozzi, Paolo"},{"full_name":"Giantomassi, Matteo","last_name":"Giantomassi","first_name":"Matteo"},{"first_name":"Xavier","last_name":"Gonze","full_name":"Gonze, Xavier"},{"last_name":"Govoni","full_name":"Govoni, Marco","first_name":"Marco"},{"first_name":"Andris","last_name":"Gulans","full_name":"Gulans, Andris"},{"last_name":"Gygi","full_name":"Gygi, François","first_name":"François"},{"last_name":"Herbert","full_name":"Herbert, John M.","first_name":"John M."},{"last_name":"Kokott","full_name":"Kokott, Sebastian","first_name":"Sebastian"},{"last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079"},{"last_name":"Liou","full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin"},{"first_name":"Tsuyoshi","full_name":"Miyazaki, Tsuyoshi","last_name":"Miyazaki"},{"last_name":"Motamarri","full_name":"Motamarri, Phani","first_name":"Phani"},{"full_name":"Nakata, Ayako","last_name":"Nakata","first_name":"Ayako"},{"full_name":"Pask, John E.","last_name":"Pask","first_name":"John E."},{"orcid":"0000-0001-5728-9982","id":"16153","first_name":"Christian","full_name":"Plessl, Christian","last_name":"Plessl"},{"last_name":"Ratcliff","full_name":"Ratcliff, Laura E.","first_name":"Laura E."},{"last_name":"Richard","full_name":"Richard, Ryan M.","first_name":"Ryan M."},{"last_name":"Rossi","full_name":"Rossi, Mariana","first_name":"Mariana"},{"orcid":"0000-0002-6268-539","last_name":"Schade","full_name":"Schade, Robert","id":"75963","first_name":"Robert"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"full_name":"Suryanarayana, Phanish","last_name":"Suryanarayana","first_name":"Phanish"},{"full_name":"Torrent, Marc","last_name":"Torrent","first_name":"Marc"},{"first_name":"Lionel","full_name":"Truflandier, Lionel","last_name":"Truflandier"},{"first_name":"Theresa L.","last_name":"Windus","full_name":"Windus, Theresa L."},{"first_name":"Qimen","full_name":"Xu, Qimen","last_name":"Xu"},{"last_name":"Yu","full_name":"Yu, Victor W. -Z.","first_name":"Victor W. -Z."},{"first_name":"Danny","full_name":"Perez, Danny","last_name":"Perez"}],"status":"public","_id":"46275","external_id":{"arxiv":["2209.12747"]},"date_created":"2023-08-02T14:59:18Z","department":[{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }","ieee":"V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale Era,” <i>arXiv:2209.12747</i>. 2022.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. <i>arXiv:220912747</i>. Published online 2022.","short":"V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).","apa":"Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In <i>arXiv:2209.12747</i>.","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 2022.","chicago":"Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 2022."},"type":"preprint","date_updated":"2023-08-02T15:00:47Z","language":[{"iso":"eng"}],"abstract":[{"text":"Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing.","lang":"eng"}],"publication":"arXiv:2209.12747","title":"Roadmap on Electronic Structure Codes in the Exascale Era"}