TURBOMOLE: Today and tomorrow
YJ Franzke, C Holzer, JH Andersen… - Journal of chemical …, 2023 - ACS Publications
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …
materials science simulations of molecules, clusters, extended systems, and periodic solids …
Charge-transfer electronic states in organic solar cells
In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides
Chalcogen vacancies are generally considered to be the most common point defects in
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …
within density functional theory is a long-standing challenge. Here, we present a simple and …
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
We present a framework for obtaining reliable solid-state charge and optical excitations and
spectra from optimally tuned range-separated hybrid density functional theory. The …
spectra from optimally tuned range-separated hybrid density functional theory. The …
Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Accurate ionization potentials, electron affinities, and band gaps from the ωLH22t range-separated local hybrid functional: No tuning required
The optimal tuning (OT) of range-separated hybrid (RSH) functionals has been proposed as
the currently most accurate DFT-based way to compute the relevant quantities required for …
the currently most accurate DFT-based way to compute the relevant quantities required for …
Fundamental gaps of condensed-phase organic semiconductors from single-molecule calculations using polarization-consistent optimally tuned screened range …
Range-separated hybrid (RSH) functionals have been shown to overcome the tendency of
traditional density functional theory to underestimate the fundamental orbital gap. More …
traditional density functional theory to underestimate the fundamental orbital gap. More …
Effect of solid-state polarization on charge-transfer excitations and transport levels at organic interfaces from a screened range-separated hybrid functional
We develop a robust approach for the description of the energetics of charge-transfer (CT)
excitations and transport levels at organic interfaces based on a screened range-separated …
excitations and transport levels at organic interfaces based on a screened range-separated …
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional
The exact energy functional of density functional theory (DFT) is well known to obey various
constraints. Three conditions that must be obeyed by the exact energy functional, but may or …
constraints. Three conditions that must be obeyed by the exact energy functional, but may or …