TURBOMOLE: Today and tomorrow
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 …
Toward the next generation of density functionals: Esca** the zero-sum game by using the exact-exchange energy density
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 …
applied electronic-structure method with tens of thousands of publications each year in a …
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
PR Nagy - Chemical Science, 2024 - pubs.rsc.org
In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
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 …
Range-separated local hybrid functionals with small fractional-charge and fractional-spin errors: esca** the zero-sum game of DFT functionals
Extending recent developments on strong-correlation (sc) corrections to local hybrid
functionals to the recent accurate ωLH22t range-separated local hybrid, a series of highly …
functionals to the recent accurate ωLH22t range-separated local hybrid, a series of highly …
Local hybrid functional applicable to weakly and strongly correlated systems
The recent idea (Wodyński, A.; Arbuznikov, AV; Kaupp MJ Chem. Phys. 2021, 155, 144101)
to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the …
to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the …
Visualizing and characterizing excited states from time-dependent density functional theory
JM Herbert - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Time-dependent density functional theory (TD-DFT) is the most widely-used electronic
structure method for excited states, due to a favorable combination of low cost and semi …
structure method for excited states, due to a favorable combination of low cost and semi …
Strong-correlation density functionals made simple
Recent work on incorporating strong-correlation (sc) corrections into the scLH22t local
hybrid functional [A. Wodynski and M. Kaupp, J. Chem. Theory Comput. 18, 6111–6123 …
hybrid functional [A. Wodynski and M. Kaupp, J. Chem. Theory Comput. 18, 6111–6123 …
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457–1468], some of us examined the
accuracy of magnetizabilities calculated with density functionals representing the local …
accuracy of magnetizabilities calculated with density functionals representing the local …
Learning from the 4-(dimethylamino) benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer …
R Grotjahn - The Journal of Chemical Physics, 2023 - pubs.aip.org
The recent ωLH22t range-separated local hybrid (RSLH) is shown to provide outstanding
accuracy for the notorious benchmark problem of the two lowest excited-state potential …
accuracy for the notorious benchmark problem of the two lowest excited-state potential …