TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

We report the first full and efficient implementation of range-separated local hybrid
functionals (RSLHs) into the TURBOMOLE program package. This enables the computation …

Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …

A new local hybrid functional, LH20t, with a position-dependent exact-exchange admixture
governed by a simple local mixing function (g (r)= b· τ W (r)/τ (r)), combined with gradient …

The state of the art in the development, implementation, validation, and application of local
hybrid functionals with position‐dependent exact‐exchange admixture is reviewed …

A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …

A seminumerical algorithm capable of performing large-scale (time-dependent) density
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …