TY - JOUR
KW - paper
AU - Volker Blum
AU - Ryoji Asahi
AU - Jochen Autschbach
AU - Christoph Bannwarth
AU - Gustav Bihlmayer
AU - Stefan Blügel
AU - Lori Burns
AU - Daniel Crawford
AU - William Dawson
AU - Wibe de Jong
AU - Claudia Draxl
AU - Claudia Filippi
AU - Luigi Genovese
AU - Paolo Giannozzi
AU - Niranjan Govind
AU - Sharon Hammes-Schiffer
AU - Jeff Hammond
AU - Benjamin Hourahine
AU - Anubhav Jain
AU - Yosuke Kanai
AU - Paul Kent
AU - Ask Larsen
AU - Susi Lehtola
AU - Xiaosong Li
AU - Roland Lindh
AU - Satoshi Maeda
AU - Nancy Makri
AU - Jonathan Moussa
AU - Takahito Nakajima
AU - Jessica Nash
AU - Micael Oliveira
AU - Pansy Patel
AU - Giovanni Pizzi
AU - Geoffrey Pourtois
AU - Benjamin Pritchard
AU - Eran Rabani
AU - Markus Reiher
AU - Lucia Reining
AU - Xinguo Ren
AU - Mariana Rossi
AU - Bernhard Schlegel
AU - Nicola Seriani
AU - Lyudmila Slipchenko V
AU - Alexander Thom
AU - Edward Valeev
AU - Benoit Van Troeye
AU - Lucas Visscher
AU - Vojtěch Vlček
AU - Hans-Joachim Werner
AU - David Williams-Young
AU - Theresa Windus
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.
BT - Electronic Structure
DA - nov
DO - 10.1088/2516-1075/ad48ec
M1 - 4
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.
PB - IOP Publishing
PY - 2024
EP - 042501
T2 - Electronic Structure
TI - Roadmap on methods and software for electronic structure based simulations in chemistry and materials
UR - https://dx.doi.org/10.1088/2516-1075/ad48ec
VL - 6
ER -