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

Volker Blum*, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A. Burns, T. Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R. Hammond, Benjamin Hourahine, Anubhav Jain, Yosuke KanaiPaul R.C. Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Satoshi Maeda, Nancy Makri, Jonathan Moussa, Takahito Nakajima, Jessica A. Nash, Micael J.T. Oliveira, Pansy D. Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P. Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, H. Bernhard Schlegel, Nicola Seriani, Lyudmila V. Slipchenko, Alexander Thom, Edward F. Valeev, Benoit Van Troeye, Lucas Visscher, Vojtěch Vlček, Hans Joachim Werner, David B. Williams-Young, Theresa Windus*

*Corresponding author for this work

Research output: Contribution to JournalReview articleAcademicpeer-review

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.

Original languageEnglish
Article number042501
Pages (from-to)1-60
Number of pages61
JournalElectronic Structure
Volume6
Issue number4
Early online date15 Nov 2024
DOIs
Publication statusPublished - Dec 2024

Bibliographical note

Publisher Copyright:
© 2024 The Author(s). Published by IOP Publishing Ltd.

Keywords

  • electronic structure
  • future directions
  • software

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