An accurate and efficient framework for modelling the surface chemistry of ionic materials.

ABSTRACT: Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces that are crucial to advancing applications in heterogeneous catalysis, energy storage and greenhouse gas sequestration. Unfortunately, achieving the accuracy needed for reliable predictions has proven challenging. Density functional theory, widely used for its efficiency, can be inconsistent, necessitating accurate methods from correlated wavefunction theory. But high computational demands and substantial user intervention have traditionally made correlated wavefunction theory impractical to carry out for surfaces. Here we present an automated framework that leverages multilevel embedding approaches to apply correlated wavefunction theory to the surfaces of ionic materials with computational

SUBMITTER: Shi BX 

PROVIDER: S-EPMC12580338 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature