Potential Energy Curves of Hydrogenic Halides HX(F,Cl,Br) and i-DMFT Method
H Olivares Pilon, A V Turbiner
TL;DR
This paper evaluates the accuracy of the i-DMFT method for hydrogenic halides, revealing significant discrepancies with benchmark potential curves near equilibrium and incorrect behavior at large distances, challenging its reliability.
Contribution
It provides a critical comparison of the i-DMFT method against benchmark calculations for HX halides, highlighting its limitations in accuracy and qualitative predictions.
Findings
i-DMFT does not reproduce benchmark results near equilibrium
The method predicts incorrect behavior in the Van der Waals region
Discrepancies challenge the reliability of i-DMFT for these systems
Abstract
A comparison of the {\it ab initio} calculations using the i-DMFT Method by Di Liu et al. (2025) with benchmark potential curves for three HX(F,Cl,Br) halides shows their inaccuracy in the domain around equilibrium - they do not reproduce quantitatively the results of the Born-Oppenheimer approximation - and also they predict a qualitatively wrong behavior in the Van der Waals region of large distances, thus, contradict the multipole expansion.
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Taxonomy
TopicsInorganic Fluorides and Related Compounds · High-pressure geophysics and materials · Inorganic Chemistry and Materials