Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …

Strong light–matter interaction in cavity environments is emerging as a promising approach
to control chemical reactions in a non-intrusive and efficient manner. The underlying …

Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

Blends of conjugated polymers and fullerene derivatives are prototype systems for organic
photovoltaic devices. The primary charge-generation mechanism involves a light-induced …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

The efficient conversion of light into electricity or chemical fuels is a fundamental challenge.
In artificial photosynthetic and photovoltaic devices, this conversion is generally thought to …

While the emerging field of vibrational polariton chemistry has the potential to overcome
traditional limitations of synthetic chemistry, the underlying mechanism is not yet well …

Octopus is a general-purpose density-functional theory (DFT) code, with a particular
emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the …