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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.
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Roadmap on embodying mechano-intelligence and computing in functional materials and structures
Abstract This is a roadmap article with multiple contributors on different aspects of embodying intelligence and computing in the mechanical domain of functional materials and structures. Overall, an IOP roadmap article is a broad, multi-author review with leaders in the field discussing the latest developments, commissioned by the editorial board. The intention here is to cover various topics of adaptive structural and material systems with mechano-intelligence in the overall roadmap, with twelve sections in total. These sections cover topics from materials to devices to systems, such as computational metamaterials, neuromorphic materials, mechanical and material logic, mechanical memory, soft matter computing, physical reservoir computing, wave-based computing, morphological computing, mechanical neural networks, plant-inspired intelligence, pneumatic logic circuits, intelligent robotics, and embodying mechano-intelligence for engineering functionalities via physical computing. In this paper, we view all the 2-page sections with equal contributions to the overall roadmap article and thus list the authorship on the front page via alphabetical order of their last names. On the other hand, for each individual section, the authors decide on their own the order of authorship.
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- PAR ID:
- 10572373
- Author(s) / Creator(s):
- ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; more »
- Publisher / Repository:
- IOP Publishing
- Date Published:
- Journal Name:
- Smart Materials and Structures
- ISSN:
- 0964-1726
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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