Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

We present an algorithm to estimate the excited states of a quantum system by variational
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Time-dependent density-functional theory (TDDFT) has become a well-established part of
the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though …

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

Organic molecules having emission in the NIR (II) region are emergent and receiving
enormous attention. Unfortunately, attaining accountable organic emission intensity around …

Singlet and triplet vertical excitation energies from time-dependent density functional theory
(TDDFT) can be affected in different ways by the inclusion of exact exchange in hybrid or …