The hole mass in Car-Parrinello molecular dynamics: insights into the dynamics of excitation.

ABSTRACT: In the Car-Parrinello molecular dynamics (CPMD) formalism, orbitals can be assigned different effective masses according to whether the orbital is occupied by a hole or an electron, and such masses affect the response of the orbitals to their environment. Inspired by this, we introduce and implement a novel modification of CPMD, HoleMass CPMD, in which a hole, which is a partially empty orbital, is assigned a fictitious mass that is different from fully occupied orbitals. Despite the simplicity of the approach, we find that it solves a key problem in first principles molecule dynamics simulation: for a set of carefully assigned mass values, the method is able to successfully simulate photoinduced chemical reactions, exemplified here by the ring-opening reaction in oxirane within a few femt

SUBMITTER: Tawfik SA 

PROVIDER: S-EPMC12067294 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature