During the past decades, quantum mechanical methods have undergone an amazing
transition from pioneering investigations of experts into a wide range of practical …

Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …

We present a machine learning (ML) method to accelerate the nuclear ensemble approach
(NEA) for computing absorption cross sections. ML-NEA is used to calculate cross sections …

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

In the past decade, developments of computational technology around density functional
theory (DFT) calculations have considerably increased the system sizes which can be …

We present a quantum embedding method that allows for calculation of local excited states
embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based …

The solvatochromic shift, as well as the change in colour of the simple organic dye nile red,
is studied in two polar and two non-polar solvents in the context of large-scale time …

In this work we study the solvatochromic shift of a selected low-energy excited state of
alizarin in water by using a linear-scaling implementation of large-scale time-dependent …