Accurate Prediction of Potential Energy Surface via Thermodynamically Equilibrium Structure

TL;DR

This paper introduces a new method for predicting potential energy surfaces from equilibrium structures in crystalline solids, avoiding complex asymmetry treatments and achieving higher accuracy than previous map-based approaches.

Contribution

The study proposes an alternative approach to construct PES from equilibrium structures that bypasses the asymmetry problem, improving prediction accuracy.

Findings

More accurate PES prediction compared to explicit asymmetry treatment.

Demonstrated effectiveness through comparison with existing map-based methods.

Provides a practical solution for systems with limited size structures.

Abstract

In order to predict the potential energy surface (PES) from measured structure in equilibrium state, one should typically perform trial-and-error statistical thermodynamic simulation with assumed multibody interactions. Very recently, we derive map from a set of equilibrium structure in crystalline solids to that of corresponding PES in explicit matrix form, where the PES can be inversely determined from the measured structure. The practical problem to construct the map appears when system size of measured structure is not sufficiently large, which results in non-trivial treatment of asymmetry problem in the map. The present study proposes alternative approach to avoiding treatment of the asymmetry problem, demonstrating more accurate prediction of the PES than the map constructed by explicitly treating the asymmetry.