15 citations · 23 across the 7 of their papers we have counts for
3 papers · 1 filter
Recursive entropy in thermodynamics: the partition function under coarse-graining and the basis of the zentropy approach
Luke Allen Myers, Nigel Lee En Hew, Shun-Li Shang +1
The recursive property of entropy is well known in information theory; however, the concept is underappreciated in thermodynamics, the field in which entropy originated. The zentro…
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Shun-Li Shang, Nigel L. E. Hew, Rushi Gong +6
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theor…
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…