TY - JOUR
T1 - Roadmap on methods and software for electronic structure based simulations in chemistry and materials
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 - Vlček, Vojtěch
AU - Werner, Hans Joachim
AU - Williams-Young, David B.
AU - Windus, Theresa
N1 - Publisher Copyright:
© 2024 The Author(s). Published by IOP Publishing Ltd.
PY - 2024/12
Y1 - 2024/12
N2 - This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure (ES) 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 ES approaches, relativistic effects and semiempirical ES theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the ES, 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 ES based modeling from the vantage point of industry environments. Overall, the field of ES 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.
AB - This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure (ES) 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 ES approaches, relativistic effects and semiempirical ES theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the ES, 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 ES based modeling from the vantage point of industry environments. Overall, the field of ES 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.
KW - electronic structure
KW - future directions
KW - software
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U2 - 10.1088/2516-1075/ad48ec
DO - 10.1088/2516-1075/ad48ec
M3 - Review article
AN - SCOPUS:85207383967
SN - 2516-1075
VL - 6
SP - 1
EP - 60
JO - Electronic Structure
JF - Electronic Structure
IS - 4
M1 - 042501
ER -