Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.

ABSTRACT: We present a novel, flexible framework for electronic structure interfaces designed for nonadiabatic dynamics simulations, implemented in Python 3 using concepts of object-oriented programming. This framework streamlines the development of new interfaces by providing a reusable and extendable code base. It supports the computation of energies, gradients, various couplings─like spin-orbit couplings, nonadiabatic couplings, and transition dipole moments─and other properties for an arbitrary number of states with any multiplicities and charges. A key innovation within this framework is the introduction of hybrid interfaces, which can use other interfaces in a general hierarchical manner. Hybrid interfaces are capable of using one or more child interfaces to implement multiscale approaches, su

SUBMITTER: Mausenberger S 

PROVIDER: S-EPMC12461921 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature