How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?

Commutative Geometries are Spin Manifolds

In [1], Connes presented axioms governing noncommutative geometry. He went on to claim that when specialised to the commutative case, these axioms recover spin or spinc geometry depending on whether the geometry is “real” or not. We attempt to flesh out the details of Connes’ ideas. As an illustration we present a proof of his claim, partly extending the validity of the result to pseudo-Riemann...

Molecular adsorption at Pt(111). How accurate are DFT functionals?

Molecular chemisorption at a metal surface is a key step for many processes, such as catalysis, electrochemistry, surface treatment, tribology and friction. Modeling with density functional theory is largely used on these systems. From a detailed comparison with accurate micro-calorimetric data on ten systems (involving ethylene, cyclohexene, benzene, naphthalene, CO, O2, H2, methane, ethane), ...

In Ehresmann’s Footsteps: from Group Geometries to Groupoid Geometries

The geometric understanding of Cartan connections led Charles Ehresmann from the Erlangen program of (abstract) transformation groups to the enlarged program of Lie groupoid actions, via the basic concept of structural groupoid acting through the fibres of a (smooth) principal fibre bundle or of its associated bundles, and the basic examples stemming from the manifold of jets (fibred by its sou...

Some Geometries that are Almost Buildings

Substituted diphenyl butadiynes: a computational study of geometries and electronic transitions using DFT/TD-DFT.

This work is aimed at theoretical understanding of electronic absorption and emission energies of a series of substituted diphenyl butadiynes through an assessment of several TDDFT functionals and a detailed study of solvent effects on their ground and excited state structures and properties. Out of a series of functionals examined, the coulomb attenuated DFT functional CAM-B3LYP is found to be...