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 …

Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

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

Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

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 …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …