15 citations · 23 across the 7 of their papers we have counts for
7 papers
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…
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…
Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
Luke Myers, Nigel Hew, Shun-Li Shang +1
The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low t…
Predicting phase transitions in PbTiO using zentropy through quasiharmonic phonon calculations
Nigel Lee En Hew, Shun-Li Shang, Zi-Kui Liu
According to x-ray diffraction (XRD) measurements, PbTiO undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However…
Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters
Zi-Kui Liu, Nigel L. E. Hew, Shun-Li Shang
Based on statistical mechanics, a macroscopically homogeneous system, i.e., a single phase in the present context, is composed of many independent configurations that the system em…