Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions.

ABSTRACT: A practical and effective implementation of density functional theory based embedding is reported, which allows us to treat both periodic and aperiodic systems on an equal footing. Its essence is the expansion of orbitals and electron density of the periodic system using Gaussian basis functions, rather than plane-waves, which provides a unique all-electron direct-space representation, thus avoiding the need for pseudopotentials. This makes the construction of embedding potential for a molecular active subsystem due to a periodic environment quite convenient, as transformation between representations is far from trivial. The three flavors of embedding, molecule-in-molecule, molecule-in-periodic, and periodic-in-periodic embedding, are implemented using embedding potentials based on non-add

SUBMITTER: Sharma M 

PROVIDER: S-EPMC9648187 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature