001050123 001__ 1050123
001050123 005__ 20251224074708.0
001050123 0247_ $$2arXiv$$aarXiv:2505.00125
001050123 037__ $$aFZJ-2025-05831
001050123 088__ $$2arXiv$$aarXiv:2505.00125
001050123 1001_ $$0P:(DE-HGF)0$$aAbbott, Joseph W.$$b0
001050123 245__ $$aRoadmap on Advancements of the FHI-aims Software Package
001050123 260__ $$c2025
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001050123 3367_ $$2DataCite$$aOutput Types/Working Paper
001050123 500__ $$aarXiv admin note: Includes articles arXiv:2502.02460, arXiv:2501.02550, arXiv:2411.01680, arXiv:2501.16091, arXiv:2411.04951
001050123 520__ $$aElectronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any level that follows. The software package FHI-aims has proven to be a game changer for accurate free-energy calculations because of its scalability, numerical precision, and its efficient handling of density functional theory (DFT) with hybrid functionals and van der Waals interactions. It treats molecules, clusters, and extended systems (solids and liquids) on an equal footing. Besides DFT, FHI-aims also includes quantum-chemistry methods, descriptions for excited states and vibrations, and calculations of various types of transport. Recent advancements address the integration of FHI-aims into an increasing number of workflows and various artificial intelligence (AI) methods. This Roadmap describes the state-of-the-art of FHI-aims and advancements that are currently ongoing or planned.
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