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| 001 | 1031874 | ||
| 005 | 20250203133213.0 | ||
| 024 | 7 | _ | |a 10.1088/2516-1075/ad48ec |2 doi |
| 024 | 7 | _ | |a 10.34734/FZJ-2024-05882 |2 datacite_doi |
| 024 | 7 | _ | |a WOS:001374683700001 |2 WOS |
| 037 | _ | _ | |a FZJ-2024-05882 |
| 082 | _ | _ | |a 621.3 |
| 100 | 1 | _ | |a Blum, Volker |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Roadmap on methods and software for electronic structure based simulations in chemistry and materials |
| 260 | _ | _ | |a Philadelphia, PA |c 2024 |b IOP Publishing Ltd. |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1732520525_14658 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision. |
| 536 | _ | _ | |a 5211 - Topological Matter (POF4-521) |0 G:(DE-HGF)POF4-5211 |c POF4-521 |f POF IV |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de |
| 700 | 1 | _ | |a Asahi, Ryoji |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Autschbach, Jochen |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Bannwarth, Christoph |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Bihlmayer, Gustav |0 P:(DE-Juel1)130545 |b 4 |
| 700 | 1 | _ | |a Blügel, Stefan |0 P:(DE-Juel1)130548 |b 5 |
| 700 | 1 | _ | |a Burns, Lori A. |0 P:(DE-HGF)0 |b 6 |
| 700 | 1 | _ | |a Crawford, T. Daniel |0 P:(DE-HGF)0 |b 7 |
| 700 | 1 | _ | |a Dawson, William |0 P:(DE-HGF)0 |b 8 |
| 700 | 1 | _ | |a de Jong, Wibe Albert |0 P:(DE-HGF)0 |b 9 |
| 700 | 1 | _ | |a Draxl, Claudia |0 P:(DE-HGF)0 |b 10 |
| 700 | 1 | _ | |a Filippi, Claudia |0 P:(DE-HGF)0 |b 11 |
| 700 | 1 | _ | |a Genovese, Luigi |0 P:(DE-HGF)0 |b 12 |
| 700 | 1 | _ | |a Giannozzi, Paolo |0 P:(DE-HGF)0 |b 13 |
| 700 | 1 | _ | |a Govind, Niranjan |0 P:(DE-HGF)0 |b 14 |
| 700 | 1 | _ | |a Hammes-Schiffer, Sharon |0 P:(DE-HGF)0 |b 15 |
| 700 | 1 | _ | |a Hammond, Jeff R. |0 P:(DE-HGF)0 |b 16 |
| 700 | 1 | _ | |a Hourahine, Benjamin |0 P:(DE-HGF)0 |b 17 |
| 700 | 1 | _ | |a Jain, Anubhav |0 P:(DE-HGF)0 |b 18 |
| 700 | 1 | _ | |a Kanai, Yosuke |0 P:(DE-HGF)0 |b 19 |
| 700 | 1 | _ | |a Kent, Paul R C |0 P:(DE-HGF)0 |b 20 |
| 700 | 1 | _ | |a Larsen, Ask Hjorth |0 P:(DE-HGF)0 |b 21 |
| 700 | 1 | _ | |a Lehtola, Susi |0 P:(DE-HGF)0 |b 22 |
| 700 | 1 | _ | |a Li, Xiaosong |0 P:(DE-HGF)0 |b 23 |
| 700 | 1 | _ | |a Lindh, Roland |0 P:(DE-HGF)0 |b 24 |
| 700 | 1 | _ | |a Maeda, Satoshi |0 P:(DE-HGF)0 |b 25 |
| 700 | 1 | _ | |a Makri, Nancy |0 P:(DE-HGF)0 |b 26 |
| 700 | 1 | _ | |a Moussa, Jonathan |0 P:(DE-HGF)0 |b 27 |
| 700 | 1 | _ | |a Nakajima, Takahito |0 P:(DE-HGF)0 |b 28 |
| 700 | 1 | _ | |a Nash, Jessica A. |0 P:(DE-HGF)0 |b 29 |
| 700 | 1 | _ | |a Oliveira, Micael J. T. |0 P:(DE-HGF)0 |b 30 |
| 700 | 1 | _ | |a Patel, Pansy D. |0 P:(DE-HGF)0 |b 31 |
| 700 | 1 | _ | |a Pizzi, Giovanni |0 P:(DE-HGF)0 |b 32 |
| 700 | 1 | _ | |a Pourtois, Geoffrey |0 P:(DE-HGF)0 |b 33 |
| 700 | 1 | _ | |a Pritchard, Benjamin P. |0 P:(DE-HGF)0 |b 34 |
| 700 | 1 | _ | |a Rabani, Eran |0 P:(DE-HGF)0 |b 35 |
| 700 | 1 | _ | |a Reiher, Markus |0 P:(DE-HGF)0 |b 36 |
| 700 | 1 | _ | |a Reining, Lucia |0 P:(DE-HGF)0 |b 37 |
| 700 | 1 | _ | |a Ren, Xinguo |0 P:(DE-HGF)0 |b 38 |
| 700 | 1 | _ | |a Rossi, Mariana |0 P:(DE-HGF)0 |b 39 |
| 700 | 1 | _ | |a Schlegel, H. Bernhard |0 P:(DE-HGF)0 |b 40 |
| 700 | 1 | _ | |a Seriani, Nicola |0 P:(DE-HGF)0 |b 41 |
| 700 | 1 | _ | |a Slipchenko, Lyudmila V. |0 P:(DE-HGF)0 |b 42 |
| 700 | 1 | _ | |a Thom, Alexander |0 P:(DE-HGF)0 |b 43 |
| 700 | 1 | _ | |a Valeev, Edward F. |0 P:(DE-HGF)0 |b 44 |
| 700 | 1 | _ | |a Van Troeye, Benoit |0 P:(DE-HGF)0 |b 45 |
| 700 | 1 | _ | |a Visscher, Lucas |0 P:(DE-HGF)0 |b 46 |
| 700 | 1 | _ | |a Vlcek, Vojtech |0 P:(DE-HGF)0 |b 47 |
| 700 | 1 | _ | |a Werner, Hans-Joachim |0 P:(DE-HGF)0 |b 48 |
| 700 | 1 | _ | |a Williams-Young, David B. |0 P:(DE-HGF)0 |b 49 |
| 700 | 1 | _ | |a Windus, Theresa |0 P:(DE-HGF)0 |b 50 |e Corresponding author |
| 773 | _ | _ | |a 10.1088/2516-1075/ad48ec |0 PERI:(DE-600)2953581-5 |n 4 |p 042501 |t Electronic structure |v 6 |y 2024 |x 2516-1075 |
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| 910 | 1 | _ | |a Department of Chemistry, University at Buffalo,State University of New York, Buffalo, NY 14260-3000, United States of America |0 I:(DE-HGF)0 |b 2 |6 P:(DE-HGF)0 |
| 910 | 1 | _ | |a Institute of Physical Chemistry, RWTH Aachen University, Aachen, Germany |0 I:(DE-HGF)0 |b 3 |6 P:(DE-HGF)0 |
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| 910 | 1 | _ | |a Department of Chemistry—BMC, Uppsala University, Uppsala, Sweden |0 I:(DE-HGF)0 |b 24 |6 P:(DE-HGF)0 |
| 910 | 1 | _ | |a Department of Chemistry and Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo, Hokkaido 060-0810, Japan |0 I:(DE-HGF)0 |b 25 |6 P:(DE-HGF)0 |
| 910 | 1 | _ | |a Department of Chemistry, Department of Physics, and Illinois Quantum Information Science and Technology Center, University of Illinois, Urbana, IL 61801, United States of America |0 I:(DE-HGF)0 |b 26 |6 P:(DE-HGF)0 |
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| 910 | 1 | _ | |a The Raymond and Beverly Sackler Center of Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 69978, Israel |0 I:(DE-HGF)0 |b 35 |6 P:(DE-HGF)0 |
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| 910 | 1 | _ | |a Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany |0 I:(DE-HGF)0 |b 39 |6 P:(DE-HGF)0 |
| 910 | 1 | _ | |a Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States of America |0 I:(DE-HGF)0 |b 40 |6 P:(DE-HGF)0 |
| 910 | 1 | _ | |a Condensed Matter and Statistical Physics Section, The Abdus Salam ICTP, Trieste, Italy |0 I:(DE-HGF)0 |b 41 |6 P:(DE-HGF)0 |
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| 910 | 1 | _ | |a Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom |0 I:(DE-HGF)0 |b 43 |6 P:(DE-HGF)0 |
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