Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications.

ABSTRACT: This work provides a detailed overview of density functional theory (DFT) methods for treating molecular and periodic systems within the TURBOMOLE software package. The implementation employs Gaussian-type orbitals and is based on efficient real-space techniques and density-fitting approaches for Coulomb interactions. Recent developments are reviewed, including the treatment of relativistic effects with effective core potentials, the incorporation of spin-orbit coupling via two-component formalisms, and the extension to real-time time-dependent DFT (RT-TDDFT). Embedding schemes based on frozen-density and projection-based approaches are also discussed, enabling the combination of DFT with high-level correlated wave function methods and many-body perturbation theory for selected subsystems.

SUBMITTER: Sharma M 

PROVIDER: S-EPMC12498508 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature