@article{942,
  keywords = {paper},
  author = {Volker Blum and Ryoji Asahi and Jochen Autschbach and Christoph Bannwarth and Gustav Bihlmayer and Stefan Blügel and Lori Burns and Daniel Crawford and William Dawson and Wibe de Jong and Claudia Draxl and Claudia Filippi and Luigi Genovese and Paolo Giannozzi and Niranjan Govind and Sharon Hammes-Schiffer and Jeff Hammond and Benjamin Hourahine and Anubhav Jain and Yosuke Kanai and Paul Kent and Ask Larsen and Susi Lehtola and Xiaosong Li and Roland Lindh and Satoshi Maeda and Nancy Makri and Jonathan Moussa and Takahito Nakajima and Jessica Nash and Micael Oliveira and Pansy Patel and Giovanni Pizzi and Geoffrey Pourtois and Benjamin Pritchard and Eran Rabani and Markus Reiher and Lucia Reining and Xinguo Ren and Mariana Rossi and Bernhard Schlegel and Nicola Seriani and Lyudmila Slipchenko V and Alexander Thom and Edward Valeev and Benoit Van Troeye and Lucas Visscher and Vojtěch Vlček and Hans-Joachim Werner and David Williams-Young and Theresa Windus},
  title = {Roadmap on methods and software for electronic structure based simulations in chemistry and materials},
  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 = {2024},
  journal = {Electronic Structure},
  volume = {6},
  number = {4},
  pages = {042501},
  month = {nov},
  publisher = {IOP Publishing},
  url = {https://dx.doi.org/10.1088/2516-1075/ad48ec},
  doi = {10.1088/2516-1075/ad48ec},
}