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

Blum, Volker and Asahi, Ryoji and Autschbach, Jochen and Bannwarth, Christoph and Bihlmayer, Gustav and Blügel, Stefan and Burns, Lori A and Crawford, T Daniel and Dawson, William and de Jong, Wibe Albert and Draxl, Claudia and Filippi, Claudia and Genovese, Luigi and Giannozzi, Paolo and Govind, Niranjan and Hammes-Schiffer, Sharon and Hammond, Jeff R and Hourahine, Benjamin and Jain, Anubhav and Kanai, Yosuke and Kent, Paul R C and Larsen, Ask Hjorth and Lehtola, Susi and Li, Xiaosong and Lindh, Roland and Maeda, Satoshi and Makri, Nancy and Moussa, Jonathan and Nakajima, Takahito and Nash, Jessica A and Oliveira, Micael J T and Patel, Pansy D and Pizzi, Giovanni and Pourtois, Geoffrey and Pritchard, Benjamin P and Rabani, Eran and Reiher, Markus and Reining, Lucia and Ren, Xinguo and Rossi, Mariana and Schlegel, H Bernhard and Seriani, Nicola and Slipchenko, Lyudmila V and Thom, Alexander and Valeev, Edward F and Van Troeye, Benoit and Visscher, Lucas and Vlcĕk, Vojtĕch and Werner, Hans-Joachim and Williams-Young, David B and Windus, Theresa (2024) Roadmap on methods and software for electronic structure based simulations in chemistry and materials. Electronic Structure, 6 (4). 042501. ISSN 2516-1075 (https://doi.org/10.1088/2516-1075/ad48ec)

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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.

ORCID iDs

Blum, Volker, Asahi, Ryoji, Autschbach, Jochen, Bannwarth, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Burns, Lori A, Crawford, T Daniel, Dawson, William, de Jong, Wibe Albert, Draxl, Claudia, Filippi, Claudia, Genovese, Luigi, Giannozzi, Paolo, Govind, Niranjan, Hammes-Schiffer, Sharon, Hammond, Jeff R, Hourahine, Benjamin ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Jain, Anubhav, Kanai, Yosuke, Kent, Paul R C, Larsen, Ask Hjorth, Lehtola, Susi, Li, Xiaosong, Lindh, Roland, Maeda, Satoshi, Makri, Nancy, Moussa, Jonathan, Nakajima, Takahito, Nash, Jessica A, Oliveira, Micael J T, Patel, Pansy D, Pizzi, Giovanni, Pourtois, Geoffrey, Pritchard, Benjamin P, Rabani, Eran, Reiher, Markus, Reining, Lucia, Ren, Xinguo, Rossi, Mariana, Schlegel, H Bernhard, Seriani, Nicola, Slipchenko, Lyudmila V, Thom, Alexander, Valeev, Edward F, Van Troeye, Benoit, Visscher, Lucas, Vlcĕk, Vojtĕch, Werner, Hans-Joachim, Williams-Young, David B and Windus, Theresa;
CORE (COnnecting REpositories)