Roadmap on methods and software for electronic structure based simulations in chemistry and materials - Archive ouverte HAL
Article Dans Une Revue Electronic Structure Année : 2024

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

Volker Blum (1) , Ryoji Asahi , Jochen Autschbach (2) , Christoph Bannwarth , Gustav Bihlmayer (3) , Stefan Blügel , Lori Burns , T. Daniel Crawford (4, 5) , William Dawson (6) , Wibe Albert de Jong , Claudia Draxl (7) , Claudia Filippi (8) , Luigi Genovese (9) , Paolo Giannozzi (10) , Niranjan Govind (11, 12) , Sharon Hammes-Schiffer (13) , Jeff Hammond , Benjamin Hourahine (14) , Anubhav Jain (15) , Yosuke Kanai , Paul Kent (16) , Ask Hjorth 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 , H. Bernhard Schlegel , Nicola Seriani , Lyudmila Slipchenko , Alexander Thom , Edward Valeev , Benoit van Troeye , Lucas Visscher , Vojtech Vlcek , Hans-Joachim Werner , David Williams-Young , Theresa Windus
1 Duke University [Durham]
2 SUNY - State University of New York at Buffalo
3 FZJ - Forschungszentrum Jülich GmbH | Centre de recherche de Jülich | Jülich Research Centre
4 MolSSI - Molecular Sciences Software Institute [Blacksburg, USA]
5 Virginia Tech [Blacksburg]
6 RIKEN CCS - RIKEN Center for Computational Science [Kobe]
7 HU Berlin - Humboldt-Universität zu Berlin = Humboldt University of Berlin = Université Humboldt de Berlin
8 MESA+ - Institute for Nanotechnology
9 LSIM - Laboratory of Atomistic Simulation
10 Università degli Studi di Udine - University of Udine [Italie]
11 University of Washington [Seattle]
12 PNNL - Pacific Northwest National Laboratory
13 Yale University [New Haven]
14 University of Strathclyde [Glasgow]
15 LBNL - Lawrence Berkeley National Laboratory [Berkeley]
16 University of Warwick [Coventry]
Volker Blum
Duke University [Durham]
Ryoji Asahi
  • Fonction : Auteur
Jochen Autschbach
  • Fonction : Auteur
State University of New York at Buffalo
Christoph Bannwarth
  • Fonction : Auteur
Gustav Bihlmayer
Forschungszentrum Jülich GmbH | Centre de recherche de Jülich | Jülich Research Centre
Stefan Blügel
Lori Burns
  • Fonction : Auteur
T. Daniel Crawford
  • Fonction : Auteur
Molecular Sciences Software Institute [Blacksburg, USA]
Virginia Tech [Blacksburg]
William Dawson
  • Fonction : Auteur
RIKEN Center for Computational Science [Kobe]
Wibe Albert de Jong
Claudia Draxl
Humboldt-Universität zu Berlin = Humboldt University of Berlin = Université Humboldt de Berlin
Claudia Filippi
  • Fonction : Auteur
Institute for Nanotechnology
Luigi Genovese
Laboratory of Atomistic Simulation
CV
Paolo Giannozzi
Università degli Studi di Udine - University of Udine [Italie]
Niranjan Govind
  • Fonction : Auteur
University of Washington [Seattle]
Pacific Northwest National Laboratory
Sharon Hammes-Schiffer
  • Fonction : Auteur
Yale University [New Haven]
Jeff Hammond
  • Fonction : Auteur
Benjamin Hourahine
University of Strathclyde [Glasgow]
Anubhav Jain
  • Fonction : Auteur
Lawrence Berkeley National Laboratory [Berkeley]
Yosuke Kanai
  • Fonction : Auteur
Paul Kent
University of Warwick [Coventry]
Ask Hjorth Larsen
Susi Lehtola
Xiaosong Li
  • Fonction : Auteur
Roland Lindh
  • Fonction : Auteur
Satoshi Maeda
  • Fonction : Auteur
Nancy Makri
Jonathan Moussa
  • Fonction : Auteur
Takahito Nakajima
  • Fonction : Auteur
Jessica Nash
  • Fonction : Auteur
Micael Oliveira
  • Fonction : Auteur
Pansy Patel
  • Fonction : Auteur
Giovanni Pizzi
Geoffrey Pourtois
  • Fonction : Auteur
Benjamin Pritchard
  • Fonction : Auteur
Eran Rabani
  • Fonction : Auteur
Markus Reiher
Lucia Reining
Xinguo Ren
Mariana Rossi
H. Bernhard Schlegel
  • Fonction : Auteur
Nicola Seriani
  • Fonction : Auteur
Lyudmila Slipchenko
  • Fonction : Auteur
Alexander Thom
  • Fonction : Auteur
Edward Valeev
  • Fonction : Auteur
Benoit van Troeye
  • Fonction : Auteur
Lucas Visscher
  • Fonction : Auteur
Vojtech Vlcek
Hans-Joachim Werner
  • Fonction : Auteur
David Williams-Young
  • Fonction : Auteur
Theresa Windus

Résumé

Abstract 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.

Domaines

Matière Condensée [cond-mat] Matériaux

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https://hal.science/hal-04738742

Soumis le : mardi 15 octobre 2024-20:20:17

Dernière modification le : lundi 9 décembre 2024-03:31:55

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Dates et versions

hal-04738742 , version 1 (15-10-2024)

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Citer

Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, et al.. Roadmap on methods and software for electronic structure based simulations in chemistry and materials. Electronic Structure, 2024, ⟨10.1088/2516-1075/ad48ec⟩. ⟨hal-04738742⟩

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