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Roadmap on methods and software for electronic structure based simulations in chemistry and materials

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