Nuclear Quantum Effects on the Electronic Structure of Water and Ice.

ABSTRACT: The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent wi

SUBMITTER: Berrens ML 

PROVIDER: S-EPMC11229061 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature