Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation

Fuente: arXiv

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Bibliographic Details
Main Authors:	Hew, Nigel Lee En, Myers, Luke Allen, van de Walle, Axel, Shang, Shun-Li, Liu, Zi-Kui
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2504.17027