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cond-mat.mtrl-sci2026
pyzentropy: A Python package implementing recursive entropy for first-principles thermodynamics
Nigel Lee En Hew, Luke Allen Myers, Shun-Li Shang +1
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computati…
cond-mat.mtrl-sci2025
Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation
Nigel Lee En Hew, Luke Allen Myers, Axel van de Walle +2
The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from firs…