TY  - JOUR
AU  - Blum, Volker
AU  - Asahi, Ryoji
AU  - Autschbach, Jochen
AU  - Bannwarth, Christoph
AU  - Bihlmayer, Gustav
AU  - Blügel, Stefan
AU  - Burns, Lori A.
AU  - Crawford, T. Daniel
AU  - Dawson, William
AU  - de Jong, Wibe Albert
AU  - Draxl, Claudia
AU  - Filippi, Claudia
AU  - Genovese, Luigi
AU  - Giannozzi, Paolo
AU  - Govind, Niranjan
AU  - Hammes-Schiffer, Sharon
AU  - Hammond, Jeff R.
AU  - Hourahine, Benjamin
AU  - Jain, Anubhav
AU  - Kanai, Yosuke
AU  - Kent, Paul R C
AU  - Larsen, Ask Hjorth
AU  - Lehtola, Susi
AU  - Li, Xiaosong
AU  - Lindh, Roland
AU  - Maeda, Satoshi
AU  - Makri, Nancy
AU  - Moussa, Jonathan
AU  - Nakajima, Takahito
AU  - Nash, Jessica A.
AU  - Oliveira, Micael J. T.
AU  - Patel, Pansy D.
AU  - Pizzi, Giovanni
AU  - Pourtois, Geoffrey
AU  - Pritchard, Benjamin P.
AU  - Rabani, Eran
AU  - Reiher, Markus
AU  - Reining, Lucia
AU  - Ren, Xinguo
AU  - Rossi, Mariana
AU  - Schlegel, H. Bernhard
AU  - Seriani, Nicola
AU  - Slipchenko, Lyudmila V.
AU  - Thom, Alexander
AU  - Valeev, Edward F.
AU  - Van Troeye, Benoit
AU  - Visscher, Lucas
AU  - Vlcek, Vojtech
AU  - Werner, Hans-Joachim
AU  - Williams-Young, David B.
AU  - Windus, Theresa
TI  - Roadmap on methods and software for electronic structure based simulations in chemistry and materials
JO  - Electronic structure
VL  - 6
IS  - 4
SN  - 2516-1075
CY  - Philadelphia, PA
PB  - IOP Publishing Ltd.
M1  - FZJ-2024-05882
SP  - 042501
PY  - 2024
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:001374683700001
DO  - DOI:10.1088/2516-1075/ad48ec
UR  - https://juser.fz-juelich.de/record/1031874
ER  -